From: snoze pa (snoze.pa_at_gmail.com)
Date: Wed Aug 05 2009 - 11:25:35 CDT
Dear NAMD users,
I have a question related to SMD output. In the tutorials, I have
following output
PRESSURE: 19900 0 0 0 0 0 0 0 0 0
GPRESSURE: 19900 0 0 0 0 0 0 0 0 0
PRESSAVG: 19900 0 0 0 0 0 0 0 0 0
GPRESSAVG: 19900 0 0 0 0 0 0 0 0 0
ENERGY: 19900 432.2630 1310.0679 494.0138
91.9899 -2226.3118 -9.8910 0.0000
0.0000 1956.2369 2048.3687 643.2036
2071.2116
2070.9957 637.6917
SMD 19910 69.8912 78.0177 116.999 424.611 484.495 1018.15
SMD 19920 69.8791 77.9465 116.957 444.918 507.667 1066.84
SMD 19930 69.8716 77.9768 116.959 451.504 515.181 1082.64
SMD 19940 69.6606 78.0433 116.932 472.194 538.789 1132.25
SMD 19950 69.4807 78.0557 117.034 475.988 543.118 1141.34
SMD 19960 69.4138 78.0986 117.173 465.485 531.133 1116.16
SMD 19970 69.3529 78.1149 117.211 471.105 537.547 1129.64
SMD 19980 69.3644 78.1475 117.155 484.875 553.258 1162.65
SMD 19990 69.3612 78.1582 117.214 484.352 552.662 1161.4
SMDTITLE: TS CURRENT_POSITION FORCE
SMD 20000 69.4411 78.2579 117.237 477.894 545.292 1145.91
Which column represent force: Is it the last coulm? If it is last then
why i am getting negative number in last col. My simulation is
producing following results when I am unfolding a protein.
PRESSURE: 153000 0 0 0 0 0 0 0 0 0
GPRESSURE: 153000 0 0 0 0 0 0 0 0 0
PRESSAVG: 153000 0 0 0 0 0 0 0 0 0
GPRESSAVG: 153000 0 0 0 0 0 0 0 0 0
TIMING: 153000 CPU: 3337.98, 0.0236324/step Wall: 4417.6,
0.0384204/step, 3.7033 hours remaining, 18.292038 MB of memory in use.
ENERGY: 153000 290.3905 767.7847 446.2963
38.3142 -67996.4902 6000.2716 0.0000
0.0000 11676.6037 -48776.8292 303.2505
-60453.4329 -48768.3205 303.4466
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000
WRITING COORDINATES TO DCD FILE AT STEP 153000
WRITING COORDINATES TO RESTART FILE AT STEP 153000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 153000
FINISHED WRITING RESTART VELOCITIES
SMD 153100 78.3199 -32.8057 -31.0879 934.363 -422.56 -321.49
SMD 153200 78.2873 -32.6977 -31.2891 956.163 -432.419 -328.99
SMD 153300 78.2761 -32.5069 -31.325 1000.73 -452.576 -344.326
SMD 153400 78.3005 -32.3314 -31.3024 1038.32 -469.572 -357.257
SMD 153500 78.2221 -32.3442 -31.4566 1062.4 -480.464 -365.544
SMD 153600 78.2414 -32.4233 -31.4773 1060.92 -479.795 -365.035
SMD 153700 78.4328 -32.6028 -31.4118 1000.76 -452.587 -344.335
SMD 153800 78.3506 -32.6825 -31.4559 1028.43 -465.102 -353.856
SMD 153900 78.4919 -32.8572 -31.3801 985.696 -445.775 -339.152
SMD 154000 78.6241 -32.9805 -31.1638 968.179 -437.853 -333.125
Thank you,
S
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