[gmx-users] energy of each residue??
tsjerkw at gmail.com
Tue May 1 14:40:02 CEST 2007
So in your case, the solution is to make an index group
Protein_not_met1 or something like that. Note that you can always get
information about energies and energy contributions by using mdrun
-rerun and feeding a trajectory.
Now there's one other thing:
> ; Berendsen temperature coupling is on in two groups
> Tcoupl = berendsen
> tc-grps = Protein SOL Cl
> tau_t = 0.1 0.1 0.1
> ref_t = 300 300 300
This is bad! Check the archives on temperature coupling groups (hint:
check last weeks archive), and think a bit about heat-baths.
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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