Hi amber users!
I've made some steered molecular dynamics calculations in order to
know the force that will be needed to separate two molecules that form
an inclusion complex, taking two atoms as reference,that are separated
from 5 A, till they reach 20 A, but i don't really understand the
output file dist_vs_t....could anybody tell me what corresponds to
each column?i put the first lines of the file...
5.30000 8.70127 -34012.65230 0.00000
5.30000 8.70127 -34012.65230 -4.99986
5.30015 8.56117 -32610.20110 -9.89664
5.30029 8.36929 -30689.93773 -14.54920
5.30044 8.13395 -28335.13996 -18.88754
5.30059 7.85851 -25579.22092 -22.85025
5.30074 7.56148 -22607.41418 -26.39197
5.30088 7.23016 -19292.78238 -29.47163
5.30103 6.88039 -15793.61850 -32.05048
5.30118 6.54024 -12390.62704 -34.12202
5.30132 6.23016 -9288.33970 -35.71543
5.30147 5.96226 -6607.94570 -36.88380
5.30162 5.73175 -4301.33170 -37.68564
5.30176 5.51988 -2181.15481 -38.16210
5.30191 5.33087 -289.56712 -38.34370
5.30206 5.21257 894.86571 -38.29921
5.30221 5.21246 897.46395 -38.16747
5.30235 5.35556 -532.08631 -38.14062
5.30250 5.49030 -1878.00275 -38.31776
5.30265 5.34431 -416.60482 -38.48641
5.30279 5.14417 1586.23007 -38.40044
5.30294 5.19599 1069.50687 -38.20525
5.30309 5.44326 -1401.73477 -38.22967
5.30323 5.45307 -1498.34484 -38.44282
5.30338 5.21921 841.73523 -38.49108
5.30353 5.15093 1525.97424 -38.31706
5.30368 5.33938 -357.02551 -38.23114
5.30382 5.47767 -1738.48633 -38.38516
5.30397 5.36381 -598.43253 -38.55692
5.30412 5.17359 1305.23185 -38.50497
5.30426 5.15824 1460.23572 -38.30171
5.30441 5.32239 -179.79009 -38.20760
5.30456 5.46372 -1591.65530 -38.33780
5.30470 5.44022 -1355.19975 -38.55439
5.30485 5.27816 266.88087 -38.63438
5.30500 5.15611 1488.85558 -38.50534
5.30515 5.23412 710.29534 -38.34370
Thank you very much
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Received on Sun Jul 04 2010 - 09:30:06 PDT
