[gmx-users] mdrun -rerun to obtain the non-bond interaction energy among energy groups
Dai Ling (IHPC)
dail at ihpc.a-star.edu.sg
Wed Apr 6 09:11:51 CEST 2016
I defined energy groups in .mdp file at the very beginning. Then after 1st mdrun, I did create a new .tpr file with everything the same & rerun. But it didn't output correctly, any suggestions?
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Nikhil Maroli
Sent: Wednesday, 6 April, 2016 2:17 PM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] mdrun -rerun to obtain the non-bond interaction energy among energy groups
I think you have to create a new tpr file with desired energy groups and run md rerun
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