[gmx-users] Justin umbrella sampling tutorial......
Justin A. Lemkul
jalemkul at vt.edu
Thu May 24 23:06:06 CEST 2012
On 5/24/12 6:35 AM, rama david wrote:
> Thank you Justin for these correct explanation
> Its really clear my lot of queries..
> For the tutorial, NPT is conducted with restraints on all protein heavy
> atoms. The production runs are conducted by restraining only one chain for
> practical reasons.
> These is my question ;
> If we are doing NPT with restraints on all protein atom and production run by
> conducted by restraining only one chain for protein...
> means NPT and productin run mdp files should be different , Where these
> information in mdp files???
> It my request to you please tell me why these mdp files are almost same in
> parameter ..
> (Where you mentioned in mdp for npt to do restraints on all proteins heavy atoms
> and for production md restraining only
> one chain ..)
I don't understand what more I can say beyond what I already have.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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