[gmx-users] Targeted Energy Minimization

Mark Abraham 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,
> Yao

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