QM data read from: /Users/mayne/Desktop/manuscripts_IN_PROGRESS/fftk_tutorial_materials/exampleFiles/5-dihOpt/ETOH.scan1.neg.log /Users/mayne/Desktop/manuscripts_IN_PROGRESS/fftk_tutorial_materials/exampleFiles/5-dihOpt/ETOH.scan1.pos.log /Users/mayne/Desktop/manuscripts_IN_PROGRESS/fftk_tutorial_materials/exampleFiles/5-dihOpt/ETOH.scan2.neg.log /Users/mayne/Desktop/manuscripts_IN_PROGRESS/fftk_tutorial_materials/exampleFiles/5-dihOpt/ETOH.scan2.pos.log QMDATA {1 0 4 5} -119 -96956.94439617381 {{-0.060135 0.088773 0.068313} {-0.349129 -0.777457 0.668239} {-0.306269 -0.142846 -0.970927} {-0.672269 0.936954 0.385568} {1.445196 0.382802 0.176565} {1.616845 1.382601 0.597745} {1.938176 -0.333743 0.835885} {2.131112 0.248997 -1.071795} {1.794473 0.947919 -1.656595}} {1 0 4 5} -109 -96957.3281785932 {{-0.057709 0.087236 0.070569} {-0.380179 -0.693774 0.763934} {-0.270175 -0.284022 -0.935373} {-0.661757 0.980858 0.245007} {1.449425 0.360240 0.178097} {1.635934 1.335861 0.646425} {1.948031 -0.402080 0.778562} {2.110733 0.306992 -1.091483} {1.763696 1.042689 -1.622738}} {1 0 4 5} -99 -96958.15788492592 {{-0.053425 0.084267 0.068711} {-0.404522 -0.602862 0.843453} {-0.245399 -0.407700 -0.888618} {-0.642221 1.003672 0.111837} {1.452494 0.340366 0.176286} {1.650139 1.288905 0.692935} {1.952772 -0.460929 0.721911} {2.094030 0.362904 -1.105327} {1.734130 1.125378 -1.588188}} {1 0 4 5} -89 -96959.16202300483 {{-0.048213 0.078926 0.064091} {-0.422813 -0.508193 0.907514} {-0.231410 -0.513991 -0.836015} {-0.618450 1.008530 -0.009646} {1.454952 0.323888 0.171733} {1.660348 1.242358 0.737755} {1.954903 -0.509840 0.667093} {2.079849 0.414763 -1.114633} {1.708834 1.197559 -1.554891}} {1 0 4 5} -79 -96960.08324602584 {{-0.043316 0.071037 0.057965} {-0.437391 -0.410902 0.957660} {-0.227799 -0.606269 -0.779950} {-0.592653 0.999963 -0.119028} {1.457301 0.309618 0.164896} {1.667039 1.195234 0.780237} {1.958286 -0.549549 0.614324} {2.069057 0.463292 -1.120647} {1.687477 1.261575 -1.522457}} {1 0 4 5} -69 -96960.7251715212 {{-0.039030 0.061741 0.051628} {-0.447793 -0.311421 0.995616} {-0.231128 -0.688011 -0.719692} {-0.569723 0.979899 -0.218668} {1.459550 0.297512 0.156030} {1.671973 1.146979 0.820237} {1.961514 -0.582871 0.562370} {2.061084 0.509266 -1.124281} {1.671553 1.320906 -1.490239}} {1 0 4 5} -59 -96960.96216548764 {{-0.035876 0.050929 0.046432} {-0.459034 -0.209715 1.021444} {-0.239492 -0.761488 -0.654613} {-0.547143 0.950648 -0.311687} {1.462354 0.286390 0.146444} {1.677798 1.097029 0.857168} {1.967764 -0.610913 0.510431} {2.054317 0.554064 -1.125861} {1.657313 1.377056 -1.456757}} {1 0 4 5} -49 -96960.74167358407 {{-0.033796 0.040308 0.042591} {-0.470244 -0.105642 1.035326} {-0.250301 -0.828457 -0.582220} {-0.528290 0.911481 -0.401396} {1.465533 0.276244 0.136597} {1.686703 1.044860 0.891272} {1.974651 -0.636010 0.456982} {2.047976 0.598562 -1.125679} {1.645768 1.432653 -1.420472}} {1 0 4 5} -39 -96960.09197751305 {{-0.033468 0.029870 0.041171} {-0.484309 0.001357 1.037670} {-0.263200 -0.890395 -0.498600} {-0.509997 0.861007 -0.491078} {1.468843 0.265818 0.126076} {1.699768 0.990979 0.919941} {1.982121 -0.659540 0.399668} {2.040115 0.643545 -1.124554} {1.638127 1.491359 -1.377294}} {1 0 4 5} -29 -96959.13209872713 {{-0.035151 0.021226 0.041220} {-0.499618 0.112056 1.027463} {-0.277694 -0.946861 -0.399654} {-0.494692 0.795551 -0.583277} {1.472012 0.254494 0.114631} {1.717612 0.934909 0.942826} {1.988467 -0.682941 0.336335} {2.030414 0.690211 -1.122486} {1.636649 1.555355 -1.324057}} {1 0 4 5} -19 -96958.08312500658 {{-0.038685 0.015629 0.041849} {-0.515609 0.227934 1.002769} {-0.293796 -0.994907 -0.281072} {-0.479351 0.711227 -0.680013} {1.475302 0.240453 0.101919} {1.738981 0.875852 0.959406} {1.993564 -0.707827 0.263764} {2.018500 0.741071 -1.118025} {1.639093 1.624568 -1.257597}} {1 0 4 5} -9 -96957.25270702789 {{-0.042681 0.014016 0.040750} {-0.529774 0.348320 0.960680} {-0.309673 -1.028494 -0.142499} {-0.462882 0.604967 -0.778381} {1.478109 0.223159 0.087656} {1.762360 0.813174 0.970081} {1.995424 -0.734201 0.180688} {2.004540 0.797005 -1.109325} {1.642577 1.696055 -1.176651}} {1 0 4 5} 1 -96956.93792215202 {{-0.045825 0.014853 0.035936} {-0.537818 0.468946 0.899972} {-0.324746 -1.041165 0.009409} {-0.444408 0.478701 -0.869497} {1.480477 0.203290 0.071138} {1.783487 0.747543 0.975757} {1.993263 -0.759947 0.089575} {1.989377 0.856866 -1.094760} {1.644192 1.764912 -1.084529}} {1 0 4 5} 11 -96957.25309768392 {{-0.044672 0.017613 0.027305} {-0.538286 0.581555 0.823152} {-0.334002 -1.029267 0.154764} {-0.426397 0.347429 -0.941153} {1.482066 0.184100 0.055806} {1.802005 0.677954 0.982949} {1.987025 -0.781311 -0.001625} {1.978779 0.915810 -1.071159} {1.631481 1.820118 -0.997039}} {1 0 4 5} 21 -96958.05903493571 {{-0.041317 0.018388 0.017141} {-0.531091 0.681101 0.735810} {-0.339035 -0.999735 0.286581} {-0.410715 0.219393 -0.990045} {1.483223 0.167694 0.039799} {1.815028 0.608390 0.989220} {1.978340 -0.796066 -0.086540} {1.968056 0.969424 -1.044695} {1.615511 1.865411 -0.914271}} {1 0 4 5} 31 -96959.08383747349 {{-0.037161 0.016342 0.008376} {-0.520946 0.765043 0.642263} {-0.342259 -0.959639 0.399857} {-0.401604 0.100621 -1.017096} {1.483523 0.155462 0.024725} {1.826363 0.540573 0.994431} {1.970751 -0.802541 -0.162761} {1.958833 1.016439 -1.017906} {1.600500 1.901701 -0.838889}} {1 0 4 5} 41 -96960.04579282641 {{-0.033137 0.013003 0.001297} {-0.509966 0.834629 0.544578} {-0.343561 -0.911374 0.499675} {-0.395275 -0.009659 -1.028103} {1.484326 0.146557 0.009774} {1.836198 0.472851 0.997997} {1.962937 -0.804058 -0.231834} {1.950243 1.059234 -0.990660} {1.586236 1.932816 -0.769724}} {1 0 4 5} 51 -96960.71998684319 {{-0.029870 0.008847 -0.002742} {-0.501057 0.890681 0.443099} {-0.344917 -0.858449 0.586472} {-0.392928 -0.111985 -1.025467} {1.484870 0.140872 -0.003714} {1.847968 0.407369 0.998751} {1.956249 -0.799771 -0.295296} {1.942178 1.097479 -0.964352} {1.575507 1.958958 -0.703751}} {1 0 4 5} 61 -96960.96224926016 {{-0.028780 0.004397 -0.004857} {-0.497436 0.932897 0.337840} {-0.347100 -0.799294 0.666270} {-0.392159 -0.211962 -1.011808} {1.485175 0.137979 -0.017351} {1.861683 0.344101 0.994740} {1.949218 -0.790992 -0.356170} {1.933126 1.133095 -0.939554} {1.574273 1.983779 -0.636110}} {1 0 4 5} 61 -96960.96224926016 {{-0.028780 0.004397 -0.004857} {-0.497436 0.932897 0.337840} {-0.347100 -0.799294 0.666270} {-0.392159 -0.211962 -1.011808} {1.485175 0.137979 -0.017351} {1.861683 0.344101 0.994740} {1.949218 -0.790992 -0.356170} {1.933126 1.133095 -0.939554} {1.574273 1.983779 -0.636110}} {1 0 4 5} 71 -96960.72131719471 {{-0.028963 0.000402 -0.005302} {-0.498126 0.961717 0.229598} {-0.349673 -0.733322 0.739808} {-0.393779 -0.310893 -0.986824} {1.485702 0.137112 -0.031072} {1.877810 0.282712 0.985981} {1.941637 -0.778302 -0.416003} {1.925322 1.167664 -0.914415} {1.578069 2.006911 -0.568770}} {1 0 4 5} 81 -96960.04381832384 {{-0.030180 -0.002846 -0.005605} {-0.500905 0.978257 0.116346} {-0.354623 -0.657145 0.808105} {-0.397397 -0.410334 -0.950748} {1.486500 0.136083 -0.045019} {1.895907 0.222595 0.972101} {1.934865 -0.761609 -0.477991} {1.919971 1.202269 -0.886684} {1.583863 2.026729 -0.497503}} {1 0 4 5} 91 -96959.07332873504 {{-0.033307 -0.006727 -0.007157} {-0.505279 0.980920 -0.003022} {-0.360320 -0.567221 0.872226} {-0.402881 -0.515263 -0.900955} {1.486738 0.134721 -0.062445} {1.912163 0.165745 0.951144} {1.928384 -0.741424 -0.543859} {1.913813 1.238360 -0.856960} {1.598690 2.044888 -0.415974}} {1 0 4 5} 101 -96958.04353573344 {{-0.036825 -0.010077 -0.011172} {-0.509727 0.969460 -0.128089} {-0.366950 -0.460199 0.928236} {-0.409964 -0.623992 -0.834752} {1.487203 0.131375 -0.081665} {1.928584 0.109307 0.925084} {1.922021 -0.716396 -0.616325} {1.909698 1.275824 -0.820949} {1.613960 2.058697 -0.327369}} {1 0 4 5} 111 -96957.24429806173 {{-0.040022 -0.013795 -0.018233} {-0.511414 0.943129 -0.258241} {-0.371776 -0.333223 0.972699} {-0.415955 -0.733997 -0.748950} {1.487275 0.125906 -0.104910} {1.942320 0.054070 0.892871} {1.915032 -0.686761 -0.695801} {1.905281 1.313807 -0.778226} {1.627258 2.064866 -0.228207}} {1 0 4 5} 121 -96956.93829116526 {{-0.041634 -0.017620 -0.027780} {-0.510595 0.901063 -0.389163} {-0.372791 -0.190448 0.999414} {-0.418809 -0.837461 -0.643555} {1.486655 0.118889 -0.130663} {1.954347 -0.001076 0.856067} {1.905468 -0.652403 -0.779547} {1.899059 1.350423 -0.729012} {1.636300 2.062633 -0.122762}} {1 0 4 5} 131 -96957.23944793415 {{-0.041062 -0.020338 -0.038241} {-0.509285 0.844355 -0.514477} {-0.369292 -0.041914 1.004757} {-0.415369 -0.924446 -0.524009} {1.484861 0.111993 -0.156412} {1.965562 -0.056560 0.816411} {1.891693 -0.614320 -0.861718} {1.890293 1.383307 -0.676203} {1.640601 2.051922 -0.017108}} {1 0 4 5} 141 -96958.0440402448 {{-0.038281 -0.020649 -0.047841} {-0.509708 0.776519 -0.627168} {-0.361591 0.100764 0.990661} {-0.406177 -0.987312 -0.399918} {1.482837 0.106853 -0.179948} {1.975769 -0.113883 0.775976} {1.875472 -0.573966 -0.936672} {1.882025 1.410414 -0.622426} {1.637655 2.035259 0.080336}} {1 0 4 5} 151 -96959.08505087606 {{-0.034430 -0.018187 -0.054621} {-0.512305 0.701643 -0.723147} {-0.353190 0.228584 0.963295} {-0.391532 -1.025897 -0.281449} {1.481207 0.105110 -0.199749} {1.984406 -0.172614 0.736058} {1.856669 -0.532926 -1.001326} {1.878411 1.431170 -0.569975} {1.628763 2.017117 0.163915}} {1 0 4 5} 161 -96960.06096296897 {{-0.031817 -0.014318 -0.059739} {-0.521089 0.617807 -0.804245} {-0.349493 0.340152 0.926683} {-0.373076 -1.047198 -0.169997} {1.478578 0.107960 -0.216632} {1.990588 -0.227859 0.695436} {1.837947 -0.490493 -1.055698} {1.876053 1.449115 -0.522793} {1.630309 1.998833 0.239984}} {1 0 4 5} 171 -96960.73276860303 {{-0.030609 -0.009069 -0.062822} {-0.531779 0.528369 -0.870885} {-0.352721 0.436748 0.884389} {-0.350629 -1.055113 -0.067562} {1.475640 0.114737 -0.230573} {1.994841 -0.280069 0.653855} {1.816693 -0.447757 -1.102047} {1.879662 1.464269 -0.478581} {1.636901 1.981885 0.307227}} {1 0 4 5} -179 -96960.96201514264 {{-0.031266 -0.002939 -0.066264} {-0.545790 0.431891 -0.925984} {-0.361364 0.523931 0.835146} {-0.329839 -1.051381 0.030248} {1.473179 0.122918 -0.242615} {1.999784 -0.328571 0.610366} {1.798813 -0.402937 -1.142920} {1.883959 1.477267 -0.436600} {1.650523 1.963821 0.371623}} {1 0 4 5} -169 -96960.70415255087 {{-0.033332 0.002701 -0.069639} {-0.558780 0.328946 -0.969643} {-0.376556 0.604145 0.778192} {-0.308623 -1.038750 0.126011} {1.470391 0.132891 -0.254414} {2.003906 -0.372433 0.563707} {1.780250 -0.356167 -1.181122} {1.891356 1.489186 -0.394979} {1.669388 1.943480 0.434888}} {1 0 4 5} -159 -96960.00649651863 {{-0.036846 0.006577 -0.074046} {-0.571251 0.217860 -1.002571} {-0.394911 0.681497 0.709178} {-0.291789 -1.015665 0.224609} {1.468060 0.142674 -0.267140} {2.009836 -0.411559 0.513122} {1.764704 -0.304734 -1.219120} {1.897228 1.499986 -0.352209} {1.692968 1.917367 0.501176}} {1 0 4 5} -149 -96959.01055316157 {{-0.041301 0.007538 -0.078955} {-0.581268 0.098087 -1.023649} {-0.416023 0.756880 0.623933} {-0.278130 -0.980405 0.329537} {1.465600 0.152304 -0.282600} {2.016638 -0.445535 0.457772} {1.750547 -0.247200 -1.259121} {1.901502 1.509777 -0.306355} {1.720434 1.882555 0.572438}} {1 0 4 5} -139 -96957.9598404428 {{-0.045669 0.004705 -0.083797} {-0.588220 -0.031137 -1.030760} {-0.436794 0.830124 0.516644} {-0.268284 -0.928123 0.443740} {1.462993 0.161029 -0.302072} {2.025475 -0.474295 0.396814} {1.737065 -0.181023 -1.302873} {1.902174 1.517617 -0.255037} {1.749260 1.835102 0.650342}} {1 0 4 5} -129 -96957.17694394049 {{-0.048851 -0.001275 -0.087254} {-0.589975 -0.167891 -1.021224} {-0.455879 0.895983 0.385217} {-0.259762 -0.853846 0.564755} {1.459523 0.169274 -0.325822} {2.035290 -0.497913 0.330547} {1.720995 -0.105416 -1.349848} {1.899347 1.521987 -0.196910} {1.777314 1.773096 0.733541}} {1 0 4 5} -119 -96956.94413694962 {{-0.049232 -0.006523 -0.088910} {-0.584984 -0.302971 -0.993830} {-0.475176 0.944494 0.240163} {-0.247463 -0.757316 0.680287} {1.454919 0.177742 -0.350885} {2.043311 -0.519123 0.261232} {1.699382 -0.024908 -1.395106} {1.898555 1.520190 -0.134489} {1.798688 1.702415 0.814538}} {0 4 7 8} -117 -96959.53469145914 {{-0.083735 0.019509 0.110861} {-0.533324 0.823650 0.697525} {-0.312517 -0.935824 0.593857} {-0.535740 0.027821 -0.883971} {1.415252 0.233664 0.013943} {1.869542 0.191504 1.010374} {1.878374 -0.557838 -0.587965} {1.686906 1.527867 -0.541006} {2.153242 1.403648 -1.380617}} {0 4 7 8} -107 -96959.71580748043 {{-0.076533 0.024578 0.103675} {-0.526112 0.828529 0.690342} {-0.318111 -0.932530 0.577077} {-0.519801 0.041176 -0.895469} {1.425910 0.228716 0.025106} {1.864499 0.185865 1.027468} {1.895704 -0.565212 -0.568610} {1.730260 1.522426 -0.512346} {2.062183 1.400452 -1.414242}} {0 4 7 8} -97 -96960.04543183903 {{-0.067996 0.030273 0.095800} {-0.517283 0.835323 0.681058} {-0.323477 -0.927470 0.560471} {-0.501765 0.054147 -0.907858} {1.437621 0.222156 0.035194} {1.861613 0.182691 1.043051} {1.911401 -0.577912 -0.547805} {1.773576 1.511207 -0.491276} {1.964310 1.403584 -1.435635}} {0 4 7 8} -87 -96960.42905922592 {{-0.058499 0.036623 0.087143} {-0.507495 0.846750 0.665475} {-0.328672 -0.918277 0.549414} {-0.481764 0.060262 -0.921469} {1.450089 0.213764 0.043859} {1.861670 0.178063 1.056120} {1.923643 -0.594442 -0.529040} {1.816367 1.495668 -0.476308} {1.862661 1.415589 -1.442193}} {0 4 7 8} -77 -96960.75855962627 {{-0.048139 0.042978 0.078395} {-0.496964 0.858840 0.648825} {-0.333583 -0.908623 0.537830} {-0.459412 0.067086 -0.935653} {1.463021 0.204714 0.051952} {1.864015 0.176168 1.068046} {1.933559 -0.614579 -0.508743} {1.856192 1.475801 -0.471236} {1.759311 1.431615 -1.436417}} {0 4 7 8} -67 -96960.94275073278 {{-0.037212 0.049257 0.068969} {-0.486051 0.874333 0.626268} {-0.338203 -0.895261 0.532839} {-0.436764 0.065600 -0.950314} {1.475537 0.194411 0.058034} {1.868305 0.172890 1.077142} {1.939968 -0.637261 -0.490567} {1.893629 1.453187 -0.473233} {1.658791 1.456845 -1.416138}} {0 4 7 8} -57 -96960.92788117353 {{-0.026824 0.054742 0.059803} {-0.474865 0.889695 0.603114} {-0.342297 -0.882087 0.529045} {-0.414247 0.062494 -0.964596} {1.487667 0.184042 0.062570} {1.872955 0.172360 1.084489} {1.944069 -0.661547 -0.471927} {1.927487 1.427794 -0.485011} {1.564054 1.486508 -1.384488}} {0 4 7 8} -47 -96960.70797227649 {{-0.016794 0.059104 0.050409} {-0.464113 0.905821 0.576473} {-0.345855 -0.867021 0.530990} {-0.394227 0.052655 -0.977922} {1.498218 0.173549 0.064581} {1.877217 0.171778 1.089073} {1.946445 -0.685840 -0.455026} {1.957807 1.400648 -0.504357} {1.479302 1.523304 -1.341221}} {0 4 7 8} -37 -96960.32679640607 {{-0.008414 0.061961 0.041426} {-0.453929 0.920416 0.550271} {-0.348742 -0.852758 0.535338} {-0.377335 0.039651 -0.989782} {1.507320 0.163382 0.064178} {1.879988 0.174387 1.091324} {1.947735 -0.709768 -0.438333} {1.983902 1.371642 -0.531961} {1.407476 1.565087 -1.289462}} {0 4 7 8} -27 -96959.87155699497 {{-0.001611 0.062980 0.032857} {-0.445172 0.933227 0.523860} {-0.350991 -0.838943 0.543256} {-0.364787 0.022821 -0.999714} {1.514386 0.154023 0.061339} {1.880865 0.179021 1.091166} {1.948982 -0.731584 -0.422944} {2.005337 1.341456 -0.566222} {1.350990 1.610999 -1.230598}} {0 4 7 8} -17 -96959.45471570593 {{0.003136 0.062293 0.024914} {-0.438022 0.943621 0.498811} {-0.352550 -0.826632 0.553200} {-0.356327 0.003619 -1.007764} {1.519377 0.145530 0.056360} {1.879824 0.186920 1.088719} {1.950573 -0.750960 -0.408562} {2.021255 1.310279 -0.605979} {1.310734 1.659329 -1.166697}} {0 4 7 8} -7 -96959.18484380598 {{0.005922 0.059777 0.017657} {-0.433274 0.951570 0.474572} {-0.353753 -0.815691 0.565154} {-0.352168 -0.017724 -1.013866} {1.522349 0.138242 0.049511} {1.877515 0.197755 1.083938} {1.952964 -0.767094 -0.395827} {2.031443 1.278945 -0.649432} {1.287002 1.708221 -1.098707}} {0 4 7 8} 3 -96959.13439771485 {{0.006670 0.055807 0.011245} {-0.431437 0.956757 0.451920} {-0.354185 -0.806849 0.577993} {-0.351799 -0.040365 -1.018133} {1.523187 0.132297 0.041288} {1.874392 0.212133 1.076885} {1.955716 -0.779991 -0.384550} {2.035550 1.247986 -0.695327} {1.279906 1.756224 -1.028320}} {0 4 7 8} 13 -96959.31718731654 {{0.005479 0.050348 0.005530} {-0.432329 0.960269 0.428692} {-0.354676 -0.798808 0.592826} {-0.353872 -0.065892 -1.021003} {1.522084 0.127976 0.031954} {1.871906 0.228309 1.067498} {1.958409 -0.789520 -0.375667} {2.032543 1.218629 -0.741298} {1.288456 1.802687 -0.955532}} {0 4 7 8} 23 -96959.68363783568 {{0.002369 0.043560 0.001042} {-0.437170 0.960774 0.407128} {-0.354844 -0.793425 0.607573} {-0.358259 -0.092348 -1.022211} {1.518875 0.125376 0.022149} {1.869989 0.248055 1.055836} {1.960106 -0.796003 -0.368362} {2.023374 1.191673 -0.787000} {1.313559 1.846339 -0.883155}} {0 4 7 8} 33 -96960.1367093144 {{-0.003017 0.035245 -0.002042} {-0.446809 0.958105 0.386596} {-0.354227 -0.790762 0.623276} {-0.364839 -0.121248 -1.021550} {1.513287 0.125507 0.012010} {1.868334 0.269343 1.042470} {1.959800 -0.798772 -0.363424} {2.008762 1.168652 -0.830648} {1.356709 1.887929 -0.813689}} {0 4 7 8} 43 -96960.56206612698 {{-0.010108 0.025930 -0.004337} {-0.460183 0.952818 0.367541} {-0.352246 -0.790468 0.638519} {-0.373314 -0.151404 -1.019522} {1.505844 0.127320 0.001681} {1.866830 0.293424 1.027025} {1.957689 -0.799346 -0.359658} {1.988286 1.150505 -0.871087} {1.415202 1.925222 -0.747162}} {0 4 7 8} 53 -96960.85831265913 {{-0.018915 0.015637 -0.005197} {-0.477863 0.944625 0.350109} {-0.350062 -0.792585 0.653739} {-0.382477 -0.183138 -1.015922} {1.496305 0.131674 -0.008209} {1.865351 0.317979 1.010737} {1.954012 -0.796256 -0.358259} {1.962958 1.138499 -0.907404} {1.488692 1.957564 -0.686594}} {0 4 7 8} 63 -96960.9622489966 {{-0.028836 0.004326 -0.004851} {-0.497577 0.932856 0.337651} {-0.347083 -0.799270 0.666425} {-0.392198 -0.212251 -1.011761} {1.485105 0.138050 -0.017389} {1.861714 0.344146 0.994670} {1.949128 -0.790915 -0.356254} {1.932959 1.133122 -0.939687} {1.574788 1.983937 -0.635803}} {0 4 7 8} 63 -96960.9622489966 {{-0.028836 0.004326 -0.004851} {-0.497577 0.932856 0.337651} {-0.347083 -0.799270 0.666425} {-0.392198 -0.212251 -1.011761} {1.485105 0.138050 -0.017389} {1.861714 0.344146 0.994670} {1.949128 -0.790915 -0.356254} {1.932959 1.133122 -0.939687} {1.574788 1.983937 -0.635803}} {0 4 7 8} 73 -96960.8583919575 {{-0.039175 -0.007007 -0.003663} {-0.519258 0.918456 0.329982} {-0.342745 -0.809326 0.676217} {-0.402609 -0.238708 -1.007100} {1.472834 0.146624 -0.025654} {1.855960 0.370539 0.979693} {1.943919 -0.782683 -0.354483} {1.899025 1.134210 -0.966905} {1.670049 2.001896 -0.595086}} {0 4 7 8} 83 -96960.58109690252 {{-0.049277 -0.018457 -0.001954} {-0.540715 0.903211 0.324286} {-0.337886 -0.820378 0.685092} {-0.412293 -0.263883 -1.002151} {1.459975 0.156342 -0.033085} {1.847195 0.395019 0.966549} {1.939623 -0.771905 -0.354134} {1.861056 1.143001 -0.988175} {1.770322 2.011050 -0.563427}} {0 4 7 8} 93 -96960.20760334223 {{-0.058927 -0.029347 -0.000084} {-0.561128 0.886553 0.324535} {-0.332406 -0.834907 0.688958} {-0.421840 -0.282546 -0.998388} {1.447111 0.166904 -0.038665} {1.835431 0.420057 0.956351} {1.938027 -0.758918 -0.351935} {1.819777 1.156901 -1.003657} {1.871954 2.009302 -0.544114}} {0 4 7 8} 103 -96959.8419911507 {{-0.067606 -0.039798 0.001754} {-0.579489 0.869810 0.327380} {-0.326809 -0.850328 0.690552} {-0.430768 -0.297809 -0.995270} {1.434743 0.177816 -0.042850} {1.820543 0.443196 0.949390} {1.938921 -0.743806 -0.350179} {1.776101 1.177059 -1.011971} {1.972364 1.997859 -0.535805}} {0 4 7 8} 113 -96959.58857142029 {{-0.075297 -0.049260 0.003317} {-0.596495 0.852892 0.333400} {-0.319938 -0.866720 0.689119} {-0.438666 -0.308689 -0.993346} {1.422938 0.189584 -0.045325} {1.802686 0.464130 0.946508} {1.941893 -0.726454 -0.348411} {1.731740 1.201817 -1.012699} {2.069139 1.976700 -0.539562}} {0 4 7 8} 123 -96959.51978964591 {{-0.081222 -0.057403 0.004485} {-0.610841 0.836765 0.341465} {-0.313310 -0.883306 0.684311} {-0.444033 -0.314591 -0.993167} {1.412491 0.201311 -0.044677} {1.783887 0.482340 0.948471} {1.946966 -0.707143 -0.346779} {1.686508 1.229942 -1.005846} {2.157553 1.946086 -0.555263}} {0 4 7 8} 133 -96959.65058586866 {{-0.086564 -0.064471 0.005311} {-0.625830 0.819830 0.352041} {-0.305727 -0.900551 0.676468} {-0.447618 -0.316455 -0.994330} {1.402485 0.214761 -0.041703} {1.764387 0.498066 0.954718} {1.952597 -0.685124 -0.345191} {1.645064 1.260517 -0.991497} {2.239206 1.907427 -0.582817}} {0 4 7 8} 143 -96959.93625351308 {{-0.090699 -0.070447 0.006062} {-0.639869 0.804511 0.359709} {-0.300010 -0.915334 0.669271} {-0.447182 -0.318184 -0.996449} {1.393703 0.228274 -0.035166} {1.747485 0.508088 0.965552} {1.958143 -0.660455 -0.347352} {1.606584 1.294435 -0.968740} {2.309845 1.863111 -0.619888}} {0 4 7 8} 153 -96960.29060560513 {{-0.094187 -0.075266 0.006106} {-0.655276 0.788372 0.368715} {-0.293279 -0.929721 0.659495} {-0.444616 -0.316052 -1.000175} {1.385852 0.243769 -0.026088} {1.731478 0.514530 0.980641} {1.963232 -0.633847 -0.348604} {1.574818 1.328834 -0.939680} {2.369979 1.813381 -0.667410}} {0 4 7 8} 163 -96960.61367929165 {{-0.096446 -0.078746 0.005789} {-0.670154 0.774003 0.374286} {-0.287918 -0.941509 0.650298} {-0.438559 -0.314401 -1.004492} {1.378896 0.258878 -0.013869} {1.718503 0.515283 0.999209} {1.967514 -0.605770 -0.351926} {1.549203 1.365344 -0.904044} {2.416961 1.760917 -0.722251}} {0 4 7 8} 173 -96960.8203789945 {{-0.097752 -0.081562 0.005068} {-0.683325 0.761855 0.376793} {-0.284516 -0.950993 0.641522} {-0.428231 -0.311067 -1.010245} {1.373830 0.273493 0.000922} {1.708132 0.510240 1.020982} {1.971488 -0.577879 -0.355022} {1.530075 1.401575 -0.862373} {2.448300 1.708337 -0.784646}} {0 4 7 8} -177 -96960.85889034437 {{-0.097580 -0.082841 0.003712} {-0.695856 0.750554 0.378189} {-0.281699 -0.959189 0.631533} {-0.416338 -0.306091 -1.016606} {1.369917 0.287076 0.017579} {1.698860 0.502404 1.044276} {1.975640 -0.550588 -0.356418} {1.519560 1.437387 -0.817337} {2.465495 1.655287 -0.851928}} {0 4 7 8} -167 -96960.71939804476 {{-0.096256 -0.083165 0.001812} {-0.705563 0.741778 0.377623} {-0.280602 -0.966015 0.620524} {-0.402100 -0.299074 -1.023911} {1.367981 0.298849 0.035725} {1.690801 0.491460 1.068810} {1.980753 -0.525662 -0.354818} {1.516821 1.470862 -0.769390} {2.466164 1.604967 -0.923375}} {0 4 7 8} -157 -96960.4367267896 {{-0.093768 -0.082634 -0.000741} {-0.712289 0.734478 0.377553} {-0.280494 -0.972876 0.606793} {-0.386786 -0.287671 -1.032347} {1.367880 0.308353 0.054638} {1.682344 0.480639 1.093560} {1.987838 -0.504200 -0.347981} {1.522365 1.500477 -0.721186} {2.450911 1.557433 -0.997288}} {0 4 7 8} -147 -96960.08384541038 {{-0.090083 -0.080943 -0.004019} {-0.716253 0.729721 0.375698} {-0.281394 -0.978007 0.592403} {-0.371571 -0.276217 -1.040807} {1.369704 0.315639 0.072940} {1.673932 0.469023 1.117295} {1.996832 -0.486470 -0.338058} {1.536171 1.526770 -0.672588} {2.420662 1.514484 -1.069864}} {0 4 7 8} -137 -96959.75705948434 {{-0.085457 -0.078428 -0.007916} {-0.716375 0.726552 0.375833} {-0.282550 -0.984027 0.573871} {-0.356215 -0.259798 -1.050255} {1.373262 0.320199 0.090733} {1.664138 0.460921 1.139892} {2.008396 -0.474199 -0.321491} {1.557243 1.547057 -0.626824} {2.375557 1.475723 -1.140842}} {0 4 7 8} -127 -96959.55209263015 {{-0.079685 -0.075131 -0.012973} {-0.714181 0.726106 0.372686} {-0.284171 -0.986719 0.557304} {-0.341787 -0.245631 -1.059588} {1.378684 0.322429 0.106545} {1.654518 0.452542 1.160180} {2.021613 -0.466295 -0.303563} {1.585579 1.562957 -0.582318} {2.317429 1.443740 -1.205273}} {0 4 7 8} -117 -96959.53466411855 {{-0.072935 -0.070865 -0.018384} {-0.708232 0.728016 0.370234} {-0.286453 -0.989540 0.537226} {-0.326314 -0.229061 -1.069527} {1.385901 0.322232 0.121500} {1.645014 0.448386 1.178863} {2.036158 -0.464266 -0.280742} {1.618673 1.571862 -0.542470} {2.246189 1.417237 -1.263701}} END Dihedrals to be fit: {0 4 7 8} {CG331 CG321 OG311 HGP1} {{0.0000 1 0.00 0}} {1 0 4 5} {HGA3 CG331 CG321 HGA2} {{0.0000 1 0.00 0}} {1 0 4 6} {HGA3 CG331 CG321 HGA2} {{0.0000 1 0.00 0}} {1 0 4 7} {HGA3 CG331 CG321 OG311} {{0.0000 1 0.00 0}} {2 0 4 5} {HGA3 CG331 CG321 HGA2} {{0.0000 1 0.00 0}} {2 0 4 6} {HGA3 CG331 CG321 HGA2} {{0.0000 1 0.00 0}} {2 0 4 7} {HGA3 CG331 CG321 OG311} {{0.0000 1 0.00 0}} {3 0 4 5} {HGA3 CG331 CG321 HGA2} {{0.0000 1 0.00 0}} {3 0 4 6} {HGA3 CG331 CG321 HGA2} {{0.0000 1 0.00 0}} {3 0 4 7} {HGA3 CG331 CG321 OG311} {{0.0000 1 0.00 0}} {5 4 7 8} {HGA2 CG321 OG311 HGP1} {{0.0000 1 0.00 0}} {6 4 7 8} {HGA2 CG321 OG311 HGP1} {{0.0000 1 0.00 0}} PSF /Users/mayne/Desktop/manuscripts_IN_PROGRESS/fftk_tutorial_materials/exampleFiles/3-chargeOpt/ETOH.1.psf END PDB /Users/mayne/Desktop/manuscripts_IN_PROGRESS/fftk_tutorial_materials/exampleFiles/2-geomOpt/ETOH.1.pdb END MMDATA MME -3.5968 -3.6513999999999998 -3.7882 -3.9387999999999996 -4.098599999999999 -4.1728000000000005 -4.1312 -3.9806 -3.7693000000000003 -3.5432999999999995 -3.4545999999999997 -3.4732000000000003 -3.5944000000000003 -3.7129 -3.8451999999999997 -3.9849 -4.1152 -4.1753 -4.1324 -4.1324 -4.0015 -3.8115000000000006 -3.6295000000000006 -3.5318000000000005 -3.5253000000000005 -3.5921000000000003 -3.6973999999999996 -3.7923999999999998 -3.940200000000001 -4.071199999999999 -4.1517 -4.1312 -4.0127999999999995 -3.8200000000000003 -3.6454999999999997 -3.5654999999999997 -3.5591 -3.5984 -3.5825 -3.6678 -3.7499 -3.8414 -3.9539 -4.0661 -4.2078 -4.3542 -4.509900000000001 -4.6632 -4.785800000000001 -4.869 -4.8822 -4.8308 -4.718 -4.5735 -4.419 -4.2726999999999995 -4.1317 -4.1317 -4.011699999999999 -3.8886999999999996 -3.7895 -3.7056999999999998 -3.6197 -3.5271999999999997 -3.4407 -3.3686 -3.3053000000000003 -3.2819000000000003 -3.2625 -3.2681999999999998 -3.2698 -3.2974999999999994 -3.3388000000000004 -3.4107999999999996 -3.4949999999999997 -3.5831000000000004 END MMdihARRAY 0 4 7 8 66.0438232421875 65.50495147705078 64.69818878173828 64.041015625 63.46127700805664 63.096771240234375 62.79795455932617 62.66094207763672 62.95337677001953 63.78494644165039 64.83771514892578 65.8133544921875 66.46776580810547 65.56970977783203 64.58504486083984 63.76026153564453 62.97269058227539 62.51167678833008 62.8451042175293 62.8451042175293 63.354862213134766 63.746517181396484 64.71728515625 65.37043762207031 65.76891326904297 65.89624786376953 65.8872299194336 65.38508605957031 64.13752746582031 63.60990905761719 62.98133087158203 62.87899398803711 62.89118957519531 63.36684799194336 64.13522338867188 65.08760833740234 65.96040344238281 66.01051330566406 -117.12001037597656 -107.12026977539063 -97.1207275390625 -87.12197875976563 -77.12352752685547 -67.12528228759766 -57.12675476074219 -47.12760543823242 -37.12734603881836 -27.1260929107666 -17.123266220092773 -7.119572162628174 2.884300708770752 12.887643814086914 22.890974044799805 32.89330291748047 42.894126892089844 52.894004821777344 62.89249801635742 62.89249801635742 72.8907470703125 82.88884735107422 92.8875503540039 102.8866958618164 112.88656616210938 122.88645935058594 132.886474609375 142.88632202148438 152.8859405517578 162.885009765625 172.8840789794922 -177.11734008789063 -167.11854553222656 -157.1193084716797 -147.1197967529297 -137.12022399902344 -127.1201400756836 -117.12012481689453 5 4 7 8 -58.402748107910156 -58.168609619140625 -58.51296615600586 -59.08470153808594 -59.814754486083984 -60.555992126464844 -61.347023010253906 -62.111663818359375 -62.42326354980469 -62.07945251464844 -61.06919479370117 -59.63328170776367 -58.02562713623047 -58.14239501953125 -58.52249526977539 -59.22524642944336 -60.09461975097656 -60.98715591430664 -61.300498962402344 -61.300498962402344 -61.56276321411133 -61.89765548706055 -61.259613037109375 -60.60988235473633 -59.65839767456055 -58.647010803222656 -57.81001663208008 -57.73303985595703 -58.76491165161133 -59.43426513671875 -60.50861358642578 -61.303680419921875 -62.04698181152344 -62.282386779785156 -61.92887496948242 -60.91183853149414 -59.3759765625 -58.35941696166992 122.65636444091797 132.94949340820313 143.16346740722656 153.22885131835938 163.1260528564453 172.8815460205078 -177.42266845703125 -167.79774475097656 -158.1215057373047 -148.4322052001953 -138.68203735351563 -128.9045867919922 -119.10784149169922 -109.3673095703125 -99.65763854980469 -90.0731201171875 -80.4461441040039 -70.90174865722656 -61.253334045410156 -61.253334045410156 -51.509788513183594 -41.54541015625 -31.32180404663086 -20.78851890563965 -10.038867950439453 0.8553444147109985 11.661179542541504 22.295391082763672 32.67043685913086 42.79204177856445 52.72907257080078 62.54590606689453 72.31726837158203 82.14356231689453 92.0606918334961 102.14480590820313 112.34026336669922 122.6555404663086 6 4 7 8 -173.2080841064453 -173.59681701660156 -174.42587280273438 -175.31019592285156 -176.073486328125 -176.66688537597656 -177.08514404296875 -177.34603881835938 -177.1239776611328 -176.3100128173828 -175.09971618652344 -173.8209686279297 -172.8000030517578 -173.51148986816406 -174.51394653320313 -175.45779418945313 -176.42288208007813 -177.09962463378906 -177.02679443359375 -177.02679443359375 -176.77420043945313 -176.5362548828125 -175.48843383789063 -174.6505584716797 -173.882080078125 -173.3832244873047 -173.1903533935547 -173.65243530273438 -175.0343475341797 -175.73687744140625 -176.6405029296875 -177.00672912597656 -177.22698974609375 -176.90487670898438 -176.1160888671875 -174.94155883789063 -173.66127014160156 -173.18283081054688 5.415205955505371 16.248071670532227 26.89889144897461 37.26665115356445 47.32863235473633 57.1732063293457 66.81487274169922 76.39765167236328 85.96512603759766 95.57149505615234 105.24076080322266 114.9749755859375 124.75691986083984 134.5401153564453 144.30352783203125 153.9983673095703 163.68972778320313 173.33856201171875 -176.97830200195313 -176.97830200195313 -167.2607421875 -157.4371337890625 -147.44297790527344 -137.2805633544922 -126.99781799316406 -116.71088409423828 -106.43910217285156 -96.32872772216797 -86.33927917480469 -76.46308898925781 -66.69774627685547 -56.8905143737793 -47.02281188964844 -36.98097610473633 -26.719118118286133 -16.189851760864258 -5.4522833824157715 5.4142537117004395 1 0 4 5 -118.99268341064453 -108.99031829833984 -98.98954772949219 -88.98989868164063 -78.99124145507813 -68.99324798583984 -58.99545669555664 -48.998016357421875 -38.999908447265625 -29.0003719329834 -19.000024795532227 -8.997822761535645 1.0047805309295654 11.007807731628418 21.009063720703125 31.00937271118164 41.008365631103516 51.007659912109375 61.00538635253906 61.00538635253906 71.00331115722656 81.00193786621094 91.00102233886719 101.00152587890625 111.00312805175781 121.00540924072266 131.00799560546875 141.0099639892578 151.01010131835938 161.00962829589844 171.00755310058594 -178.9947509765625 -168.99691772460938 -158.9983673095703 -148.99887084960938 -138.99803161621094 -128.99578857421875 -118.99311065673828 62.6342887878418 62.116546630859375 61.45237350463867 61.125160217285156 60.68600082397461 60.61294937133789 60.479454040527344 60.60715103149414 60.64322280883789 60.7382698059082 60.738155364990234 60.723018646240234 60.610198974609375 60.64045715332031 60.59473419189453 60.708927154541016 60.75898742675781 60.96503448486328 61.0192985534668 61.0192985534668 60.97968292236328 61.0467414855957 60.76652526855469 60.43041229248047 60.01885223388672 59.523651123046875 59.0499153137207 58.98664855957031 59.058998107910156 59.523712158203125 60.3739013671875 61.24140930175781 62.17293167114258 62.80023193359375 63.3257942199707 63.265838623046875 63.16554260253906 62.594905853271484 1 0 4 6 -0.040853604674339294 11.113973617553711 21.755603790283203 31.855466842651367 41.47080612182617 50.706443786621094 59.785152435302734 68.8304214477539 78.06085968017578 87.61044311523438 97.72760009765625 108.51111602783203 119.77886962890625 131.03311157226563 141.76983642578125 151.91749572753906 161.46484375 170.72659301757813 179.79144287109375 179.79144287109375 -171.2047119140625 -161.9116973876953 -152.33460998535156 -142.15008544921875 -131.406494140625 -120.24771118164063 -109.0267333984375 -98.17652130126953 -87.97593688964844 -78.37478637695313 -69.27192687988281 -60.25383377075195 -51.3076286315918 -42.077213287353516 -32.45899200439453 -22.212556838989258 -11.28775691986084 -0.05861024558544159 -179.0074005126953 -179.4970245361328 179.9105987548828 179.68966674804688 179.35845947265625 179.35031127929688 179.2576446533203 179.33474731445313 179.29898071289063 179.27191162109375 179.17286682128906 179.08995056152344 178.98292541503906 179.03428649902344 179.10446166992188 179.27978515625 179.447265625 179.74063110351563 179.8042449951172 179.8042449951172 179.6949005126953 179.64402770996094 179.2676544189453 178.85755920410156 178.34616088867188 177.88992309570313 177.3961944580078 177.49911499023438 177.56423950195313 178.11709594726563 178.97271728515625 179.86077880859375 -179.2433319091797 -178.65896606445313 -178.21717834472656 -178.32313537597656 -178.4873504638672 -179.03829956054688 2 0 4 5 122.64585876464844 133.9043731689453 144.3551788330078 154.0382843017578 163.12313842773438 171.9275665283203 -179.50013732910156 -170.8472137451172 -162.02725219726563 -152.70932006835938 -142.6787109375 -131.8004913330078 -120.28652954101563 -108.76641845703125 -97.66695404052734 -87.30783081054688 -77.36051940917969 -67.99512481689453 -58.79022979736328 -58.79022979736328 -49.67283248901367 -40.46803665161133 -30.917583465576172 -20.891597747802734 -10.238669395446777 0.907961905002594 12.148467063903809 23.083295822143555 33.42971420288086 43.163448333740234 52.4034538269043 61.300819396972656 70.17903900146484 79.30769348144531 88.99810028076172 99.53936004638672 110.95958709716797 122.67909240722656 -57.406776428222656 -57.979591369628906 -58.732139587402344 -59.12811279296875 -59.71857833862305 -59.860660552978516 -60.10203170776367 -59.97492980957031 -59.89369583129883 -59.66921615600586 -59.48535919189453 -59.2840461730957 -59.18621063232422 -58.9654541015625 -58.90142059326172 -58.759517669677734 -58.740665435791016 -58.65531539916992 -58.776878356933594 -58.776878356933594 -59.02295684814453 -59.16358184814453 -59.6426887512207 -60.139835357666016 -60.658058166503906 -61.21931457519531 -61.70055389404297 -61.7597541809082 -61.584068298339844 -61.01458740234375 -60.045936584472656 -59.03934860229492 -58.00267028808594 -57.28443908691406 -56.70027160644531 -56.77360916137695 -56.81781768798828 -57.47784423828125 1 0 4 7 116.9132080078125 128.11875915527344 138.79270935058594 148.83282470703125 158.41781616210938 167.6171417236328 176.68531799316406 -174.32025146484375 -165.143310546875 -155.65365600585938 -145.52133178710938 -134.66441345214844 -123.22877502441406 -111.97058868408203 -101.20191955566406 -91.10944366455078 -81.4974594116211 -72.28230285644531 -63.305931091308594 -63.305931091308594 -54.395965576171875 -45.25759506225586 -35.64015579223633 -25.466123580932617 -14.59820556640625 -3.2868306636810303 8.012703895568848 18.867399215698242 29.045976638793945 38.61259460449219 47.72721862792969 56.6343994140625 65.55014038085938 74.67831420898438 84.2540283203125 94.50472259521484 105.53276824951172 116.94856262207031 -56.186317443847656 -55.98141098022461 -56.0050048828125 -55.87759017944336 -56.113407135009766 -56.20159149169922 -56.56209945678711 -56.88142013549805 -57.39646911621094 -58.00205612182617 -58.751502990722656 -59.55061721801758 -60.421287536621094 -61.149200439453125 -61.855716705322266 -62.43225860595703 -62.8542366027832 -63.08063507080078 -63.299503326416016 -63.299503326416016 -63.508827209472656 -63.441864013671875 -63.484458923339844 -63.33334732055664 -63.12306594848633 -62.8698844909668 -62.67848205566406 -62.153602600097656 -61.77511978149414 -61.134708404541016 -60.29365158081055 -59.467437744140625 -58.59521484375 -57.91703796386719 -57.213623046875 -56.84975051879883 -56.3953971862793 -56.22332763671875 2 0 4 6 -118.40243530273438 -105.99146270751953 -94.8997802734375 -85.11647033691406 -76.4149398803711 -68.37286376953125 -60.719520568847656 -53.018775939941406 -44.96649169921875 -36.098506927490234 -25.951080322265625 -14.29153823852539 -1.5124483108520508 11.258889198303223 23.093814849853516 33.60029220581055 43.09595489501953 51.72381591796875 59.995826721191406 59.995826721191406 68.1192855834961 76.61845397949219 85.74691772460938 95.95691680908203 107.35183715820313 119.65496826171875 132.11387634277344 143.8969268798828 154.4438018798828 163.77914428710938 172.1240997314453 -179.95838928222656 -172.1317901611328 -163.77130126953125 -154.462158203125 -143.67529296875 -131.33248901367188 -118.38653564453125 60.9516716003418 60.40696334838867 59.7260856628418 59.43638229370117 58.9538688659668 58.87670135498047 58.67615509033203 58.75267791748047 58.76205825805664 58.86442947387695 58.9493408203125 59.08287811279297 59.186527252197266 59.428382873535156 59.60831832885742 59.81135177612305 59.947601318359375 60.12028884887695 60.008060455322266 60.008060455322266 59.69227600097656 59.43369674682617 58.858436584472656 58.28730392456055 57.669254302978516 57.14695358276367 56.64571762084961 56.752708435058594 56.921173095703125 57.57879638671875 58.55287551879883 59.58002853393555 60.5811882019043 61.256492614746094 61.75688552856445 61.63754653930664 61.52940368652344 60.88907241821289 3 0 4 5 2.5097477436065674 13.796324729919434 24.382164001464844 34.237003326416016 43.43143081665039 52.22911834716797 60.824554443359375 69.48796081542969 78.44725799560547 87.95331573486328 98.26846313476563 109.43990325927734 121.11528015136719 132.62008666992188 143.45071411132813 153.41380310058594 162.8734130859375 171.82662963867188 -179.33084106445313 -179.33084106445313 -170.4502410888672 -161.4318084716797 -152.06402587890625 -142.1032257080078 -131.53524780273438 -120.43661499023438 -109.10269165039063 -97.92974090576172 -87.32396697998047 -77.2492904663086 -67.72628021240234 -58.479183197021484 -49.358184814453125 -40.07460403442383 -30.39937973022461 -20.063318252563477 -8.997864723205566 2.4632821083068848 -178.1244354248047 -178.5992431640625 -179.22215270996094 -179.4181671142578 -179.81710815429688 -179.7422637939453 -179.7800750732422 -179.5240936279297 -179.34861755371094 -179.14105224609375 -179.0319061279297 -178.99887084960938 -179.0899200439453 -179.1039276123047 -179.238525390625 -179.25323486328125 -179.31541442871094 -179.22573852539063 -179.3175811767578 -179.3175811767578 -179.4488983154297 -179.48619079589844 -179.8515625 179.72889709472656 179.27389526367188 178.74757385253906 178.28977966308594 178.2290802001953 178.33895874023438 178.87887573242188 179.69564819335938 -179.39707946777344 -178.47311401367188 -177.90203857421875 -177.3900909423828 -177.4976806640625 -177.60226440429688 -178.16824340820313 2 0 4 7 -1.4483692646026611 11.013319969177246 22.137319564819336 31.86087989807129 40.53207015991211 48.537818908691406 56.18064498901367 63.830665588378906 71.82946014404297 80.63751983642578 90.80010986328125 102.5330581665039 115.48004150390625 128.25531005859375 140.12217712402344 150.573486328125 160.13377380371094 168.71502685546875 176.89859008789063 176.89859008789063 -175.0720977783203 -166.72756958007813 -157.55874633789063 -147.3592529296875 -135.83999633789063 -123.38428497314453 -110.84681701660156 -99.05925750732422 -88.5344009399414 -79.23358917236328 -70.87687683105469 -63.07014465332031 -55.27403259277344 -47.01576232910156 -37.749141693115234 -26.95801544189453 -14.511967658996582 -1.3793613910675049 -176.22738647460938 -176.0775604248047 -176.18951416015625 -176.13087463378906 -176.5179901123047 -176.6752166748047 -177.14358520507813 -177.4635009765625 -177.93338012695313 -178.40953063964844 -178.9750213623047 -179.5576934814453 179.7824249267578 179.24501037597656 178.6482696533203 178.09942626953125 177.646240234375 177.2991485595703 176.90444946289063 176.90444946289063 176.4886474609375 176.34793090820313 176.1064453125 176.09652709960938 176.20016479492188 176.3872833251953 176.5711669921875 177.10011291503906 177.58193969726563 178.32711791992188 179.28663635253906 -179.74819946289063 -178.7708282470703 -178.001708984375 -177.2396697998047 -176.8892059326172 -176.37876892089844 -176.29608154296875 3 0 4 6 121.46158599853516 133.90060424804688 145.1273193359375 155.08236694335938 163.89346313476563 171.92881774902344 179.6051788330078 -172.68373107910156 -164.49209594726563 -155.4359893798828 -145.00404357910156 -133.05128479003906 -120.11076354980469 -107.3547134399414 -95.78864288330078 -85.67819213867188 -76.67023468017578 -68.45455932617188 -60.54478454589844 -60.54478454589844 -52.65813064575195 -44.34532928466797 -35.399513244628906 -25.25472068786621 -13.944746017456055 -1.6896114349365234 10.862710952758789 22.883892059326172 33.69012451171875 43.366397857666016 51.99437713623047 60.26173400878906 68.33110046386719 76.84654235839844 86.14048767089844 96.72216033935547 108.71017456054688 121.39778900146484 -59.7659912109375 -60.21269226074219 -60.763916015625 -60.853660583496094 -61.14466857910156 -61.004905700683594 -61.00190353393555 -60.79648971557617 -60.69285583496094 -60.60740280151367 -60.597198486328125 -60.63195037841797 -60.71717834472656 -60.7100944519043 -60.728797912597656 -60.68238067626953 -60.62714385986328 -60.45014572143555 -60.53263473510742 -60.53263473510742 -60.733680725097656 -60.8889045715332 -61.350440979003906 -61.84409713745117 -62.398921966552734 -62.88628387451172 -63.36406326293945 -63.25859069824219 -63.15591049194336 -62.527870178222656 -61.705665588378906 -60.777706146240234 -59.889251708984375 -59.36111068725586 -58.93293380737305 -59.086517333984375 -59.25503158569336 -59.80130386352539 3 0 4 7 -121.58447265625 -109.0947265625 -97.83570098876953 -87.94039916992188 -79.15963745117188 -71.16061401367188 -63.49479293823242 -55.834293365478516 -47.69614791870117 -38.69996643066406 -28.252830505371094 -16.22667694091797 -3.1182732582092285 9.64171028137207 21.23972511291504 31.29498863220215 40.367584228515625 48.536659240722656 56.357967376708984 56.357967376708984 64.15061950683594 72.30876922607422 81.29493713378906 91.42925262451172 102.8635482788086 115.27125549316406 127.90215301513672 139.92782592773438 150.7120361328125 160.3538055419922 168.99351501464844 177.1499786376953 -174.81124877929688 -166.39805603027344 -157.14662170410156 -146.56069946289063 -134.46942138671875 -121.59516906738281 63.055076599121094 63.30292510986328 63.320594787597656 63.5792121887207 63.38359069824219 63.44331359863281 63.17849349975586 62.98746109008789 62.6118278503418 62.11875534057617 61.47856140136719 60.72760772705078 59.878719329833984 59.106536865234375 58.31114959716797 57.60570526123047 57.07148742675781 56.72871398925781 56.363746643066406 56.363746643066406 56.062705993652344 56.02533721923828 55.8975715637207 55.965126037597656 56.131980895996094 56.354042053222656 56.56137466430664 57.088829040527344 57.504844665527344 58.220455169677734 59.02809143066406 59.894203186035156 60.75886917114258 61.38080596923828 62.07062911987305 62.38685989379883 62.83690643310547 63.013668060302734 END step 0 Current params (type kdih mult delta): CG331 CG321 OG311 HGP1 1.000 1 0.00 0 HGA2 CG321 OG311 HGP1 1.000 1 0.00 0 HGA3 CG331 CG321 HGA2 1.000 1 0.00 0 HGA3 CG331 CG321 OG311 1.000 1 0.00 0 c: 11.591739979863709 QME MME(i) MME(f) QME-MME(f) 4.018 1.285 1.281 2.737 3.634 1.231 1.239 2.395 2.804 1.094 1.109 1.696 1.800 0.943 0.958 0.842 0.879 0.784 0.795 0.084 0.237 0.709 0.714 -0.477 0.000 0.751 0.746 -0.746 0.221 0.902 0.885 -0.664 0.870 1.113 1.085 -0.215 1.830 1.339 1.303 0.528 2.879 1.428 1.392 1.487 3.710 1.409 1.385 2.324 4.024 1.288 1.283 2.742 3.709 1.169 1.176 2.533 2.903 1.037 1.051 1.852 1.878 0.897 0.912 0.967 0.916 0.767 0.779 0.137 0.242 0.707 0.712 -0.470 0.000 0.750 0.745 -0.745 0.000 0.750 0.745 -0.745 0.241 0.881 0.864 -0.623 0.918 1.071 1.043 -0.125 1.889 1.253 1.222 0.667 2.919 1.350 1.321 1.598 3.718 1.357 1.337 2.381 4.024 1.290 1.284 2.740 3.723 1.185 1.191 2.532 2.918 1.090 1.103 1.815 1.877 0.942 0.958 0.920 0.901 0.811 0.824 0.078 0.229 0.731 0.736 -0.506 0.000 0.751 0.746 -0.745 0.258 0.869 0.853 -0.595 0.956 1.062 1.036 -0.080 1.952 1.237 1.204 0.747 3.002 1.317 1.286 1.716 3.785 1.323 1.304 2.482 4.018 1.284 1.280 2.738 1.428 1.300 1.357 0.070 1.246 1.214 1.256 -0.010 0.917 1.132 1.157 -0.241 0.533 1.041 1.052 -0.518 0.204 0.928 0.929 -0.726 0.019 0.816 0.812 -0.792 0.034 0.674 0.669 -0.635 0.254 0.528 0.523 -0.269 0.635 0.372 0.369 0.266 1.091 0.219 0.217 0.873 1.508 0.096 0.096 1.412 1.777 0.013 0.013 1.764 1.828 0.000 0.000 1.828 1.645 0.051 0.051 1.594 1.279 0.164 0.163 1.115 0.826 0.309 0.306 0.520 0.400 0.463 0.459 -0.059 0.104 0.610 0.604 -0.500 0.000 0.750 0.746 -0.746 0.000 0.750 0.746 -0.746 0.104 0.871 0.869 -0.765 0.381 0.994 1.000 -0.619 0.755 1.093 1.111 -0.357 1.120 1.177 1.211 -0.091 1.374 1.263 1.314 0.060 1.442 1.355 1.420 0.022 1.312 1.442 1.515 -0.203 1.026 1.514 1.589 -0.563 0.672 1.577 1.650 -0.978 0.349 1.600 1.670 -1.321 0.142 1.620 1.686 -1.544 0.103 1.614 1.680 -1.577 0.243 1.612 1.681 -1.438 0.526 1.585 1.656 -1.131 0.878 1.543 1.618 -0.740 1.205 1.471 1.546 -0.341 1.410 1.387 1.457 -0.046 1.428 1.299 1.357 0.071 Current RMSE: 1.2111206567955484 step 100 Current params (type kdih mult delta): CG331 CG321 OG311 HGP1 1.127 1 0.00 0 HGA2 CG321 OG311 HGP1 1.978 1 180.00 0 HGA3 CG331 CG321 HGA2 1.153 1 0.00 0 HGA3 CG331 CG321 OG311 1.588 1 0.00 0 c: 17.17159318344833 QME MME(i) MME(f) QME-MME(f) 4.018 1.285 4.181 -0.163 3.634 1.231 4.138 -0.504 2.804 1.094 4.030 -1.225 1.800 0.943 3.907 -2.106 0.879 0.784 3.775 -2.896 0.237 0.709 3.726 -3.488 0.000 0.751 3.794 -3.794 0.221 0.902 3.969 -3.749 0.870 1.113 4.187 -3.317 1.830 1.339 4.390 -2.560 2.879 1.428 4.432 -1.553 3.710 1.409 4.351 -0.641 4.024 1.288 4.161 -0.137 3.709 1.169 4.054 -0.345 2.903 1.037 3.944 -1.041 1.878 0.897 3.839 -1.960 0.916 0.767 3.753 -2.836 0.242 0.707 3.736 -3.493 0.000 0.750 3.790 -3.790 0.000 0.750 3.790 -3.790 0.241 0.881 3.927 -3.686 0.918 1.071 4.126 -3.207 1.889 1.253 4.272 -2.383 2.919 1.350 4.335 -1.416 3.718 1.357 4.299 -0.582 4.024 1.290 4.195 -0.171 3.723 1.185 4.063 -0.340 2.918 1.090 3.978 -1.060 1.877 0.942 3.889 -2.012 0.901 0.811 3.788 -2.887 0.229 0.731 3.750 -3.520 0.000 0.751 3.791 -3.790 0.258 0.869 3.925 -3.667 0.956 1.062 4.111 -3.156 1.952 1.237 4.258 -2.306 3.002 1.317 4.290 -1.288 3.785 1.323 4.240 -0.454 4.018 1.284 4.178 -0.160 1.428 1.300 1.389 0.039 1.246 1.214 1.836 -0.589 0.917 1.132 2.316 -1.399 0.533 1.041 2.792 -2.259 0.204 0.928 3.234 -3.030 0.019 0.816 3.645 -3.626 0.034 0.674 3.983 -3.949 0.254 0.528 4.262 -4.008 0.635 0.372 4.465 -3.830 1.091 0.219 4.597 -3.506 1.508 0.096 4.676 -3.169 1.777 0.013 4.706 -2.929 1.828 0.000 4.712 -2.885 1.645 0.051 4.690 -3.045 1.279 0.164 4.638 -3.360 0.826 0.309 4.533 -3.708 0.400 0.463 4.358 -3.957 0.104 0.610 4.106 -4.002 0.000 0.750 3.789 -3.789 0.000 0.750 3.789 -3.789 0.104 0.871 3.402 -3.298 0.381 0.994 2.982 -2.601 0.755 1.093 2.517 -1.762 1.120 1.177 2.033 -0.913 1.374 1.263 1.571 -0.198 1.442 1.355 1.159 0.283 1.312 1.442 0.802 0.510 1.026 1.514 0.508 0.518 0.672 1.577 0.287 0.385 0.349 1.600 0.113 0.236 0.142 1.620 0.025 0.117 0.103 1.614 0.000 0.103 0.243 1.612 0.069 0.174 0.526 1.585 0.200 0.325 0.878 1.543 0.406 0.473 1.205 1.471 0.667 0.538 1.410 1.387 0.995 0.415 1.428 1.299 1.388 0.039 Current RMSE: 1.5790558595055715 step 200 Current params (type kdih mult delta): CG331 CG321 OG311 HGP1 0.925 1 0.00 0 HGA2 CG321 OG311 HGP1 1.007 1 0.00 0 HGA3 CG331 CG321 HGA2 0.903 1 180.00 0 HGA3 CG331 CG321 OG311 2.245 1 0.00 0 c: 14.69622655751021 QME MME(i) MME(f) QME-MME(f) 4.018 1.285 1.416 2.602 3.634 1.231 1.414 2.220 2.804 1.094 1.284 1.521 1.800 0.943 1.107 0.693 0.879 0.784 0.909 -0.030 0.237 0.709 0.797 -0.560 0.000 0.751 0.820 -0.820 0.221 0.902 0.972 -0.751 0.870 1.113 1.210 -0.340 1.830 1.339 1.475 0.355 2.879 1.428 1.598 1.281 3.710 1.409 1.579 2.130 4.024 1.288 1.409 2.615 3.709 1.169 1.213 2.497 2.903 1.037 1.018 1.885 1.878 0.897 0.859 1.019 0.916 0.767 0.742 0.174 0.242 0.707 0.726 -0.484 0.000 0.750 0.819 -0.819 0.000 0.750 0.819 -0.819 0.241 0.881 0.993 -0.752 0.918 1.071 1.212 -0.294 1.889 1.253 1.407 0.482 2.919 1.350 1.494 1.425 3.718 1.357 1.484 2.234 4.024 1.290 1.412 2.612 3.723 1.185 1.317 2.406 2.918 1.090 1.241 1.677 1.877 0.942 1.106 0.771 0.901 0.811 0.968 -0.067 0.229 0.731 0.855 -0.625 0.000 0.751 0.818 -0.818 0.258 0.869 0.872 -0.614 0.956 1.062 1.012 -0.056 1.952 1.237 1.166 0.785 3.002 1.317 1.279 1.724 3.785 1.323 1.366 2.420 4.018 1.284 1.413 2.605 1.428 1.300 1.528 -0.101 1.246 1.214 1.412 -0.165 0.917 1.132 1.296 -0.380 0.533 1.041 1.170 -0.636 0.204 0.928 1.031 -0.827 0.019 0.816 0.893 -0.873 0.034 0.674 0.733 -0.698 0.254 0.528 0.570 -0.315 0.635 0.372 0.399 0.236 1.091 0.219 0.235 0.856 1.508 0.096 0.103 1.405 1.777 0.013 0.015 1.763 1.828 0.000 0.000 1.828 1.645 0.051 0.055 1.590 1.279 0.164 0.176 1.103 0.826 0.309 0.331 0.495 0.400 0.463 0.499 -0.098 0.104 0.610 0.659 -0.555 0.000 0.750 0.820 -0.820 0.000 0.750 0.820 -0.820 0.104 0.871 0.961 -0.857 0.381 0.994 1.111 -0.730 0.755 1.093 1.241 -0.487 1.120 1.177 1.360 -0.240 1.374 1.263 1.479 -0.105 1.442 1.355 1.599 -0.156 1.312 1.442 1.704 -0.393 1.026 1.514 1.788 -0.762 0.672 1.577 1.854 -1.183 0.349 1.600 1.876 -1.527 0.142 1.620 1.896 -1.754 0.103 1.614 1.889 -1.785 0.243 1.612 1.888 -1.645 0.526 1.585 1.862 -1.337 0.878 1.543 1.819 -0.940 1.205 1.471 1.740 -0.535 1.410 1.387 1.640 -0.230 1.428 1.299 1.528 -0.100 Current RMSE: 1.2267301736607408 step 300 Current params (type kdih mult delta): CG331 CG321 OG311 HGP1 1.091 1 0.00 0 HGA2 CG321 OG311 HGP1 1.611 1 180.00 0 HGA3 CG331 CG321 HGA2 2.111 1 180.00 0 HGA3 CG331 CG321 OG311 0.818 1 0.00 0 c: 19.756403057427644 QME MME(i) MME(f) QME-MME(f) 4.018 1.285 3.621 0.397 3.634 1.231 3.609 0.025 2.804 1.094 3.497 -0.693 1.800 0.943 3.350 -1.550 0.879 0.784 3.187 -2.308 0.237 0.709 3.112 -2.874 0.000 0.751 3.170 -3.170 0.221 0.902 3.355 -3.135 0.870 1.113 3.605 -2.735 1.830 1.339 3.851 -2.021 2.879 1.428 3.923 -1.044 3.710 1.409 3.836 -0.127 4.024 1.288 3.597 0.427 3.709 1.169 3.416 0.293 2.903 1.037 3.249 -0.346 1.878 0.897 3.126 -1.248 0.916 0.767 3.048 -2.131 0.242 0.707 3.067 -2.825 0.000 0.750 3.168 -3.168 0.000 0.750 3.168 -3.168 0.241 0.881 3.346 -3.105 0.918 1.071 3.574 -2.656 1.889 1.253 3.736 -1.847 2.919 1.350 3.791 -0.872 3.718 1.357 3.741 -0.023 4.024 1.290 3.629 0.395 3.723 1.185 3.501 0.222 2.918 1.090 3.425 -0.507 1.877 0.942 3.339 -1.462 0.901 0.811 3.232 -2.331 0.229 0.731 3.167 -2.938 0.000 0.751 3.167 -3.166 0.258 0.869 3.254 -2.996 0.956 1.062 3.403 -2.447 1.952 1.237 3.540 -1.588 3.002 1.317 3.604 -0.601 3.785 1.323 3.617 0.168 4.018 1.284 3.616 0.402 1.428 1.300 1.172 0.255 1.246 1.214 1.547 -0.300 0.917 1.132 1.950 -1.033 0.533 1.041 2.346 -1.813 0.204 0.928 2.713 -2.510 0.019 0.816 3.051 -3.031 0.034 0.674 3.323 -3.289 0.254 0.528 3.541 -3.287 0.635 0.372 3.693 -3.058 1.091 0.219 3.783 -2.693 1.508 0.096 3.832 -2.324 1.777 0.013 3.845 -2.068 1.828 0.000 3.848 -2.020 1.645 0.051 3.837 -2.192 1.279 0.164 3.810 -2.531 0.826 0.309 3.743 -2.917 0.400 0.463 3.614 -3.214 0.104 0.610 3.419 -3.315 0.000 0.750 3.166 -3.166 0.000 0.750 3.166 -3.166 0.104 0.871 2.849 -2.745 0.381 0.994 2.504 -2.123 0.755 1.093 2.117 -1.362 1.120 1.177 1.712 -0.592 1.374 1.263 1.325 0.049 1.442 1.355 0.981 0.461 1.312 1.442 0.682 0.630 1.026 1.514 0.435 0.591 0.672 1.577 0.249 0.422 0.349 1.600 0.097 0.251 0.142 1.620 0.024 0.117 0.103 1.614 0.000 0.103 0.243 1.612 0.060 0.183 0.526 1.585 0.174 0.351 0.878 1.543 0.349 0.530 1.205 1.471 0.569 0.637 1.410 1.387 0.843 0.568 1.428 1.299 1.172 0.256 Current RMSE: 1.4093756763396694 step 400 Current params (type kdih mult delta): CG331 CG321 OG311 HGP1 1.140 1 0.00 0 HGA2 CG321 OG311 HGP1 0.277 1 0.00 0 HGA3 CG331 CG321 HGA2 2.821 1 180.00 0 HGA3 CG331 CG321 OG311 0.629 1 0.00 0 c: 20.352611078152417 QME MME(i) MME(f) QME-MME(f) 4.018 1.285 0.908 3.110 3.634 1.231 0.908 2.726 2.804 1.094 0.784 2.020 1.800 0.943 0.615 1.185 0.879 0.784 0.424 0.455 0.237 0.709 0.322 -0.085 0.000 0.751 0.356 -0.356 0.221 0.902 0.522 -0.301 0.870 1.113 0.770 0.100 1.830 1.339 1.034 0.796 2.879 1.428 1.143 1.736 3.710 1.409 1.098 2.612 4.024 1.288 0.895 3.130 3.709 1.169 0.693 3.016 2.903 1.037 0.502 2.401 1.878 0.897 0.354 1.524 0.916 0.767 0.252 0.664 0.242 0.707 0.254 -0.011 0.000 0.750 0.355 -0.355 0.000 0.750 0.355 -0.355 0.241 0.881 0.535 -0.294 0.918 1.071 0.760 0.159 1.889 1.253 0.944 0.945 2.919 1.350 1.017 1.902 3.718 1.357 0.992 2.726 4.024 1.290 0.907 3.116 3.723 1.185 0.804 2.919 2.918 1.090 0.731 2.187 1.877 0.942 0.615 1.262 0.901 0.811 0.486 0.415 0.229 0.731 0.386 -0.156 0.000 0.751 0.354 -0.353 0.258 0.869 0.410 -0.152 0.956 1.062 0.544 0.411 1.952 1.237 0.690 1.261 3.002 1.317 0.791 2.211 3.785 1.323 0.864 2.922 4.018 1.284 0.905 3.113 1.428 1.300 0.159 1.269 1.246 1.214 0.206 1.041 0.917 1.132 0.263 0.653 0.533 1.041 0.311 0.222 0.204 0.928 0.343 -0.139 0.019 0.816 0.364 -0.345 0.034 0.674 0.350 -0.316 0.254 0.528 0.316 -0.061 0.635 0.372 0.254 0.382 1.091 0.219 0.175 0.916 1.508 0.096 0.103 1.404 1.777 0.013 0.049 1.728 1.828 0.000 0.040 1.787 1.645 0.051 0.073 1.572 1.279 0.164 0.145 1.134 0.826 0.309 0.225 0.600 0.400 0.463 0.293 0.107 0.104 0.610 0.334 -0.230 0.000 0.750 0.355 -0.355 0.000 0.750 0.355 -0.355 0.104 0.871 0.342 -0.238 0.381 0.994 0.325 0.056 0.755 1.093 0.282 0.472 1.120 1.177 0.227 0.894 1.374 1.263 0.177 1.197 1.442 1.355 0.142 1.301 1.312 1.442 0.111 1.200 1.026 1.514 0.083 0.943 0.672 1.577 0.064 0.608 0.349 1.600 0.025 0.323 0.142 1.620 0.014 0.128 0.103 1.614 0.000 0.103 0.243 1.612 0.020 0.223 0.526 1.585 0.043 0.483 0.878 1.543 0.074 0.804 1.205 1.471 0.097 1.108 1.410 1.387 0.123 1.287 1.428 1.299 0.158 1.269 Current RMSE: 1.0556716044431602 step 500 Current params (type kdih mult delta): CG331 CG321 OG311 HGP1 1.117 1 0.00 0 HGA2 CG321 OG311 HGP1 1.781 1 180.00 0 HGA3 CG331 CG321 HGA2 2.444 1 180.00 0 HGA3 CG331 CG321 OG311 0.578 1 0.00 0 c: 21.452122190548288 QME MME(i) MME(f) QME-MME(f) 4.018 1.285 3.910 0.108 3.634 1.231 3.899 -0.265 2.804 1.094 3.788 -0.984 1.800 0.943 3.642 -1.842 0.879 0.784 3.481 -2.602 0.237 0.709 3.407 -3.169 0.000 0.751 3.468 -3.468 0.221 0.902 3.656 -3.435 0.870 1.113 3.908 -3.038 1.830 1.339 4.154 -2.324 2.879 1.428 4.224 -1.345 3.710 1.409 4.131 -0.422 4.024 1.288 3.885 0.140 3.709 1.169 3.702 0.007 2.903 1.037 3.535 -0.632 1.878 0.897 3.414 -1.535 0.916 0.767 3.339 -2.422 0.242 0.707 3.362 -3.120 0.000 0.750 3.465 -3.465 0.000 0.750 3.465 -3.465 0.241 0.881 3.646 -3.405 0.918 1.071 3.875 -2.957 1.889 1.253 4.035 -2.146 2.919 1.350 4.087 -1.168 3.718 1.357 4.034 -0.316 4.024 1.290 3.918 0.106 3.723 1.185 3.789 -0.066 2.918 1.090 3.713 -0.795 1.877 0.942 3.632 -1.754 0.901 0.811 3.526 -2.625 0.229 0.731 3.464 -3.234 0.000 0.751 3.464 -3.464 0.258 0.869 3.551 -3.293 0.956 1.062 3.699 -2.743 1.952 1.237 3.834 -1.883 3.002 1.317 3.896 -0.893 3.785 1.323 3.907 -0.122 4.018 1.284 3.905 0.113 1.428 1.300 1.281 0.147 1.246 1.214 1.689 -0.443 0.917 1.132 2.129 -1.212 0.533 1.041 2.561 -2.028 0.204 0.928 2.964 -2.760 0.019 0.816 3.335 -3.315 0.034 0.674 3.637 -3.603 0.254 0.528 3.882 -3.628 0.635 0.372 4.056 -3.421 1.091 0.219 4.164 -3.074 1.508 0.096 4.226 -2.718 1.777 0.013 4.246 -2.468 1.828 0.000 4.250 -2.422 1.645 0.051 4.235 -2.590 1.279 0.164 4.197 -2.919 0.826 0.309 4.114 -3.289 0.400 0.463 3.965 -3.565 0.104 0.610 3.745 -3.641 0.000 0.750 3.463 -3.463 0.000 0.750 3.463 -3.463 0.104 0.871 3.114 -3.010 0.381 0.994 2.735 -2.353 0.755 1.093 2.311 -1.557 1.120 1.177 1.870 -0.750 1.374 1.263 1.447 -0.074 1.442 1.355 1.071 0.371 1.312 1.442 0.743 0.568 1.026 1.514 0.473 0.553 0.672 1.577 0.270 0.402 0.349 1.600 0.105 0.243 0.142 1.620 0.026 0.116 0.103 1.614 0.000 0.103 0.243 1.612 0.064 0.178 0.526 1.585 0.188 0.337 0.878 1.543 0.379 0.500 1.205 1.471 0.619 0.586 1.410 1.387 0.920 0.490 1.428 1.299 1.280 0.148 Current RMSE: 1.4847799253612484 step 600 Current params (type kdih mult delta): CG331 CG321 OG311 HGP1 1.149 1 0.00 0 HGA2 CG321 OG311 HGP1 2.128 1 180.00 0 HGA3 CG331 CG321 HGA2 2.435 1 180.00 0 HGA3 CG331 CG321 OG311 0.394 1 0.00 0 c: 21.67449416763949 QME MME(i) MME(f) QME-MME(f) 4.018 1.285 4.464 -0.446 3.634 1.231 4.450 -0.816 2.804 1.094 4.342 -1.537 1.800 0.943 4.201 -2.401 0.879 0.784 4.047 -3.168 0.237 0.709 3.979 -3.741 0.000 0.751 4.045 -4.045 0.221 0.902 4.237 -4.016 0.870 1.113 4.488 -3.618 1.830 1.339 4.729 -2.899 2.879 1.428 4.790 -1.911 3.710 1.409 4.689 -0.980 4.024 1.288 4.437 -0.413 3.709 1.169 4.261 -0.552 2.903 1.037 4.102 -1.198 1.878 0.897 3.986 -2.108 0.916 0.767 3.916 -2.999 0.242 0.707 3.941 -3.699 0.000 0.750 4.042 -4.042 0.000 0.750 4.042 -4.042 0.241 0.881 4.220 -3.979 0.918 1.071 4.449 -3.530 1.889 1.253 4.603 -2.714 2.919 1.350 4.652 -1.733 3.718 1.357 4.595 -0.877 4.024 1.290 4.475 -0.451 3.723 1.185 4.341 -0.618 2.918 1.090 4.265 -1.347 1.877 0.942 4.189 -2.312 0.901 0.811 4.088 -3.187 0.229 0.731 4.034 -3.804 0.000 0.751 4.041 -4.040 0.258 0.869 4.135 -3.877 0.956 1.062 4.287 -3.331 1.952 1.237 4.420 -2.469 3.002 1.317 4.474 -1.471 3.785 1.323 4.471 -0.686 4.018 1.284 4.460 -0.442 1.428 1.300 1.489 -0.061 1.246 1.214 1.964 -0.718 0.917 1.132 2.474 -1.557 0.533 1.041 2.978 -2.445 0.204 0.928 3.450 -3.246 0.019 0.816 3.886 -3.866 0.034 0.674 4.247 -4.213 0.254 0.528 4.545 -4.290 0.635 0.372 4.763 -4.127 1.091 0.219 4.906 -3.815 1.508 0.096 4.992 -3.484 1.777 0.013 5.026 -3.249 1.828 0.000 5.033 -3.205 1.645 0.051 5.008 -3.363 1.279 0.164 4.950 -3.672 0.826 0.309 4.837 -4.011 0.400 0.463 4.647 -4.247 0.104 0.610 4.378 -4.274 0.000 0.750 4.040 -4.040 0.000 0.750 4.040 -4.040 0.104 0.871 3.628 -3.524 0.381 0.994 3.181 -2.800 0.755 1.093 2.687 -1.932 1.120 1.177 2.175 -1.054 1.374 1.263 1.683 -0.310 1.442 1.355 1.244 0.199 1.312 1.442 0.861 0.451 1.026 1.514 0.546 0.480 0.672 1.577 0.308 0.363 0.349 1.600 0.120 0.228 0.142 1.620 0.028 0.114 0.103 1.614 0.000 0.103 0.243 1.612 0.073 0.170 0.526 1.585 0.216 0.310 0.878 1.543 0.435 0.443 1.205 1.471 0.717 0.488 1.410 1.387 1.068 0.342 1.428 1.299 1.488 -0.061 Current RMSE: 1.64319352207752 step 700 Current params (type kdih mult delta): CG331 CG321 OG311 HGP1 1.191 1 0.00 0 HGA2 CG321 OG311 HGP1 0.303 1 180.00 0 HGA3 CG331 CG321 HGA2 2.242 1 180.00 0 HGA3 CG331 CG321 OG311 0.501 1 0.00 0 c: 16.754777454736246 QME MME(i) MME(f) QME-MME(f) 4.018 1.285 1.827 2.191 3.634 1.231 1.817 1.817 2.804 1.094 1.697 1.107 1.800 0.943 1.540 0.260 0.879 0.784 1.365 -0.486 0.237 0.709 1.276 -1.039 0.000 0.751 1.320 -1.320 0.221 0.902 1.489 -1.269 0.870 1.113 1.731 -0.861 1.830 1.339 1.981 -0.150 2.879 1.428 2.072 0.807 3.710 1.409 2.015 1.695 4.024 1.288 1.812 2.212 3.709 1.169 1.633 2.076 2.903 1.037 1.462 1.441 1.878 0.897 1.326 0.552 0.916 0.767 1.229 -0.313 0.242 0.707 1.228 -0.985 0.000 0.750 1.318 -1.318 0.000 0.750 1.318 -1.318 0.241 0.881 1.488 -1.247 0.918 1.071 1.706 -0.788 1.889 1.253 1.880 0.009 2.919 1.350 1.949 0.970 3.718 1.357 1.921 1.797 4.024 1.290 1.831 2.193 3.723 1.185 1.720 2.003 2.918 1.090 1.645 1.273 1.877 0.942 1.537 0.340 0.901 0.811 1.416 -0.515 0.229 0.731 1.331 -1.102 0.000 0.751 1.317 -1.317 0.258 0.869 1.392 -1.134 0.956 1.062 1.538 -0.582 1.952 1.237 1.683 0.269 3.002 1.317 1.766 1.236 3.785 1.323 1.808 1.977 4.018 1.284 1.824 2.194 1.428 1.300 0.505 0.923 1.246 1.214 0.664 0.583 0.917 1.132 0.839 0.078 0.533 1.041 1.006 -0.473 0.204 0.928 1.153 -0.949 0.019 0.816 1.284 -1.264 0.034 0.674 1.369 -1.334 0.254 0.528 1.422 -1.168 0.635 0.372 1.435 -0.799 1.091 0.219 1.415 -0.324 1.508 0.096 1.385 0.122 1.777 0.013 1.355 0.423 1.828 0.000 1.350 0.478 1.645 0.051 1.368 0.277 1.279 0.164 1.405 -0.126 0.826 0.309 1.433 -0.608 0.400 0.463 1.433 -1.033 0.104 0.610 1.391 -1.287 0.000 0.750 1.318 -1.318 0.000 0.750 1.318 -1.318 0.104 0.871 1.199 -1.095 0.381 0.994 1.070 -0.689 0.755 1.093 0.909 -0.154 1.120 1.177 0.734 0.387 1.374 1.263 0.569 0.805 1.442 1.355 0.429 1.014 1.312 1.442 0.307 1.005 1.026 1.514 0.203 0.823 0.672 1.577 0.127 0.545 0.349 1.600 0.050 0.299 0.142 1.620 0.017 0.125 0.103 1.614 0.000 0.103 0.243 1.612 0.034 0.209 0.526 1.585 0.088 0.438 0.878 1.543 0.168 0.710 1.205 1.471 0.258 0.947 1.410 1.387 0.369 1.041 1.428 1.299 0.504 0.923 Current RMSE: 1.082365188667807 ================================================= FINAL RMSE 1.050430502205491 END ================================================= FINAL STEP ENERGIES QME MME(i) MME(f) QME-MME(f) 4.018 1.285 1.088 2.930 3.634 1.231 1.090 2.544 2.804 1.094 0.966 1.838 1.800 0.943 0.797 1.004 0.879 0.784 0.606 0.273 0.237 0.709 0.503 -0.266 0.000 0.751 0.538 -0.538 0.221 0.902 0.706 -0.486 0.870 1.113 0.958 -0.087 1.830 1.339 1.224 0.606 2.879 1.428 1.333 1.546 3.710 1.409 1.284 2.426 4.024 1.288 1.073 2.951 3.709 1.169 0.866 2.843 2.903 1.037 0.671 2.232 1.878 0.897 0.523 1.355 0.916 0.767 0.424 0.492 0.242 0.707 0.431 -0.188 0.000 0.750 0.537 -0.537 0.000 0.750 0.537 -0.537 0.241 0.881 0.722 -0.481 0.918 1.071 0.950 -0.032 1.889 1.253 1.134 0.755 2.919 1.350 1.205 1.713 3.718 1.357 1.177 2.541 4.024 1.290 1.088 2.936 3.723 1.185 0.982 2.741 2.918 1.090 0.909 2.009 1.877 0.942 0.795 1.082 0.901 0.811 0.668 0.233 0.229 0.731 0.568 -0.339 0.000 0.751 0.535 -0.535 0.258 0.869 0.590 -0.332 0.956 1.062 0.724 0.232 1.952 1.237 0.868 1.083 3.002 1.317 0.968 2.034 3.785 1.323 1.042 2.744 4.018 1.284 1.084 2.934 1.428 1.300 0.224 1.203 1.246 1.214 0.293 0.954 0.917 1.132 0.373 0.543 0.533 1.041 0.443 0.090 0.204 0.928 0.497 -0.293 0.019 0.816 0.538 -0.519 0.034 0.674 0.542 -0.507 0.254 0.528 0.523 -0.269 0.635 0.372 0.474 0.161 1.091 0.219 0.406 0.685 1.508 0.096 0.341 1.166 1.777 0.013 0.291 1.486 1.828 0.000 0.283 1.545 1.645 0.051 0.314 1.331 1.279 0.164 0.379 0.900 0.826 0.309 0.451 0.375 0.400 0.463 0.506 -0.106 0.104 0.610 0.532 -0.428 0.000 0.750 0.537 -0.537 0.000 0.750 0.537 -0.537 0.104 0.871 0.504 -0.400 0.381 0.994 0.467 -0.086 0.755 1.093 0.402 0.353 1.120 1.177 0.323 0.797 1.374 1.263 0.251 1.123 1.442 1.355 0.196 1.247 1.312 1.442 0.148 1.164 1.026 1.514 0.105 0.921 0.672 1.577 0.075 0.596 0.349 1.600 0.030 0.319 0.142 1.620 0.014 0.128 0.103 1.614 0.000 0.103 0.243 1.612 0.023 0.220 0.526 1.585 0.051 0.474 0.878 1.543 0.091 0.787 1.205 1.471 0.127 1.079 1.410 1.387 0.169 1.241 1.428 1.299 0.224 1.204 END ================================================= FINAL PARAMETERS dihedral {CG331 CG321 OG311 HGP1} 1.076 1 0.00 0 dihedral {HGA2 CG321 OG311 HGP1} 0.096 1 0.00 0 dihedral {HGA3 CG331 CG321 HGA2} 2.734 1 180.00 0 dihedral {HGA3 CG331 CG321 OG311} 0.914 1 0.00 0 END