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

[Mark Abraham]

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.

Mark