[gmx-users] g_energy (energygrps)
mark.j.abraham at gmail.com
Tue Mar 11 14:05:04 CET 2014
Use mdrun -rerun on a trajectory with only the frames you care about, and
this time with the groups defined. This is how you should intend to do it,
because the combined running time will be shorter!
On Tue, Mar 11, 2014 at 1:53 PM, Atila Petrosian
<atila.petrosian at gmail.com>wrote:
> Dear all
> I did 20 ns MD simulation on the system with many atoms (containing chain
> a, b and c of protein). Unfortunately, I forgot to write energygrps (chain
> a, b and c) in mdp file. My mdrun last long time.
> Is there any way to obtain new edr file containing chain a, b and c.
> Any help will highly appreciated.
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