[gmx-users] qyestion about restriction

[reisingere at rostlab.informatik.tu-muenchen.de]

Thank you!!

> 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.
>
> Regards,
> --
> 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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