[gmx-users] Targeted Energy Minimization
Mark.Abraham at anu.edu.au
Fri Nov 5 12:27:22 CET 2010
On 5/11/2010 4:53 PM, Yao Yao wrote:
> Hi Gmxers,
> Is that possible that in mdp file, only a specifically-targeted part
> inside/of the protein is energy minimized (EM)? Like, just wanna EM
> the ligand or one out of the two proteins in protein-docking.
I'm not sure, but freeze groups + EM might do this. See manual.
> Thanks in advance,
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