[gmx-users] Command for MD
s lal badshah
shahbiochemist at yahoo.com
Sat Mar 29 08:56:17 CET 2008
Hi, I have done equilibration of a protein but during equilibration due to power supply cut off a crash occurred after which I restarted with the command tpbconv.
Now I want to start molecular dynamics simulation but confused how to start them.My files before crash are:
Pr.mdp pr.tpr pr .trr pr.edr pr.log
while the files generated after crash are:
myrestar.edr myrestart.gro myrestart.log restart.tpr
while my md input file is md.mdp
Please wrote a command in ful from my files so that I can continue my work.
Will be thankful for your help.
SYED LAL BADSHAH
NCE in Physical Chemistry,
University of Peshawar.
Cell # 03349060632.
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