[gmx-users] qyestion about restriction

Elton Carvalho eltonfc at if.usp.br
Fri Jul 27 12:15:07 CEST 2012

On Fri, Jul 27, 2012 at 11:37 AM,
<reisingere at rostlab.informatik.tu-muenchen.de> wrote:
> Hi everybody,
> I want to minimize only the hydrogen atoms of my protein but NOT the rest
> of it. [...]
> SO is there are possibility to completely fix those atoms. So that they
> just do not move?

You can try the freezegrps and freezedim options in the MDP file. See
Section 7.3.24 of the manual.

Elton Carvalho
Tel.: +55 11 3091-6985/6922
Dept Física dos Materiais e Mecânica
Instituto de Física
Universidade de São Paulo
P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil

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