Dear Amber users
The coordinate file after simulation (implicit) is showing star mark
highlighted in the first column. I reran the simulation but again it shows
the same error and one more observation was that the (x,y,z) coordinate
values are quite high from the original one. To generate a pdb file if I
manually give some arbitrary similar value instead of stars and again
restart the simulation its giving nan values.
1184.6077849 87.8888422 467.84796201185.3934567 87.3155358 466.8924446
1185.2680706 88.7090605 464.54429731186.4476164 89.0831923 464.6623140
1184.8475718 87.6484031 463.75189751183.8646739 87.4420910 463.7650775
1185.7071448 86.8318350 462.86466941185.0671587 86.3891983 462.1111381
1186.3153669 87.5821378 462.35431881186.6158655 85.8276403 463.4688349
1187.5664425 85.4647477 462.72178371186.3922755 85.4288019 464.6323917
************* *-48.0818384-390.5949655
0.0068848 0.0591804 -0.1366963 1.8340742 -0.6580615 -0.6321001
-0.6970049 0.0615980 -0.9000795 1.2015969 0.2187631 -0.5411940
0.1566680 0.3761406 -0.5256694 -0.7715472 -1.1329467 -0.3315136
0.8764598 0.0811084 1.0273480 0.2398398 -0.1928732 -0.0443124
-0.0285152 0.3707692 -0.1225974 -0.0579449 -0.2956305 -0.2325728
0.4026198 0.3070977 0.2775148 -0.3166358 -0.2877791 0.1805477
If some one came across this problem and have any clue that would help.
Thanks
Ashutosh
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Received on Wed Jun 20 2012 - 13:00:03 PDT
