[gmx-users] doubt - how to fix all atoms ?

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jul 28 05:55:38 CEST 2009

Luis Paulo wrote:
> Please
>  I need  to fix all atoms of a proetin and I need to calculte the initital
> enregy without to exceute septs of dynsmics.
> How can i do this ?

Please start a fresh email when posting, lest search engines be confused 
by the contents of some other discussion.

You can do a zero-step energy minimization to calculate an energy. 
Fixing atoms would be irrelevant for that, and is a topic properly read 
about in the manual. Be aware that constraints, restraints and freeze 
groups are all distinct topics.


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