[gmx-users] freez group

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jan 26 02:29:33 CET 2009

Morteza Khabiri wrote:
> Dear Users,
> I have a ligand inside one protein which I should freeze them to
> equilibrate the solution around the protein. Unfortunately after some ps
> the structure of protein and the environmental solution start to crash to
> each other. Before I start mdrun, after grompp I get the following error:
> Can not exclude the lattice Coulomb energy between energy groups
> I was looking in the mailing lists but I could not find the proper answer.
> there was a suggestion that said "it is not necessary that  include
> missing one" which was not worked for my system. Is there any suggestion
> for me?

Use position restraints, not freeze groups. Don't use energy group 
exclusions at this point.


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