From: The Cromicus Productions (thecromicusproductions_at_gmail.com)
Date: Fri May 12 2017 - 08:34:33 CDT
Hi everyone,
I'm trying to do ABF on two collective variables but the tilt one is giving
me the following
errors:
colvars: No dependency satisfied among alternates:
colvars: -----------------------------------------
colvars: 1. extended Lagrangian
colvars: Feature unavailable: "extended Lagrangian" in colvar
TiltAngle
colvars: 2. total force calculation
colvars: Feature unavailable: "Jacobian derivative" in cvc tilt0001
colvars: ...required by "Jacobian derivative" in colvar TiltAngle
colvars: ...required by "total force calculation" in colvar TiltAngle
colvars: -----------------------------------------
colvars: for "total force" in colvar TiltAngle
colvars: ...required by "obtain total force" in bias abf1
colvars: Error: Failed dependency in bias abf1.
FATAL ERROR: Error in the collective variables module: exiting.
This is my definition of the collective variables. Any idea of what am I
doing wrong?
Thanks you very much!
colvarsTrajFrequency 500
colvarsRestartFrequency 20000
colvar {
name NormalMolMem
width 0.05
lowerBoundary 3
lowerWallConstant 20.0
upperBoundary 15
upperWallConstant 20.0
outputValue
outputAppliedForce
distanceZ {
main {
atomNumbers { 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164
1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179
1180 1181 }
}
ref {
atomNumbers { 6 8 14 16 22 24 30 32 38 40 46 48 54 56 62 64 70 72 78 80 86
88 94 96 102 104 110 112 118 120 126 128 134 136 142 144 150 152 158 160
166 168 174 176 182 184 190 192 198 200 206 208 214 216 222 224 230 232 238
240 246 248 254 256 262 264 270 272 278 280 286 288 294 296 302 304 310 312
318 320 326 328 334 336 342 344 350 352 358 360 366 368 374 376 382 384 390
392 398 400 406 408 414 416 422 424 430 432 438 440 446 448 454 456 462 464
470 472 478 480 486 488 494 496 502 504 510 512 518 520 526 528 534 536 542
544 550 552 558 560 566 568 574 576 582 584 590 592 598 600 606 608 614 616
622 624 630 632 638 640 646 648 654 656 662 664 670 672 678 680 686 688 694
696 702 704 710 712 718 720 726 728 734 736 742 744 750 752 758 760 766 768
774 776 782 784 790 792 798 800 806 808 814 816 822 824 830 832 838 840 846
848 854 856 862 864 870 872 878 880 886 888 894 896 902 904 910 912 918 920
926 928 934 936 942 944 950 952 958 960 966 968 974 976 982 984 990 992 998
1000 1006 1008 1014 1016 1022 1024 1030 1032 1038 1040 1046 1048 1054 1056
1062 1064 1070 1072 1078 1080 1086 1088 1094 1096 1102 1104 1110 1112 1118
1120 1126 1128 1134 1136 1142 1144 1150 1152 }
}
}
}
colvar {
name TiltAngle
width 0.05
lowerBoundary -1
lowerWallConstant 20.0
upperBoundary 1
upperWallConstant 20.0
tilt {
atoms {
atomNumbers { 1162 1163 1165 1167 1169 1170 }
}
refPositions {
(2.128,-7.221,-2.489) (3.177,-9.110,-2.489) (1.837,-10.595,-2.489)
(3.561,-12.419,-2.489) (4.828,-7.499,-2.489) (5.536,-9.607,-2.489)
}
}
}
abf {
colvars NormalMolMem TiltAngle
fullSamples 500
historyFreq 20000
}
-------------------------------------
Sebastian
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:17 CST