[gmx-users] Residue interaction energy
abelius at gmail.com
Sat Dec 19 16:14:49 CET 2009
Thank you for your reply... Just to check if I made any mistakes is the
following procedure acceptable?
1) make NDX file with extra groups RES and Protein_Without_RES
2) add options to the MDP file:
energygrps = RES Protein_Without_RES non-Protein
unconstrained_start = yes ;For mdrun -rerun
3) mdrun -rerun <TRR file> -s <new TPR>
Justin A. Lemkul wrote:
> abelius wrote:
>> Dear All,
>> Is there a way to calculated the interaction energy of a single
>> residue with its environment?
>> I would like to compare two simulations with a W residue in an
>> alternative rotameric position.
> Read in the manual about the energygrps .mdp keyword.
>> Thank you in advance,
More information about the gromacs.org_gmx-users