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.
Mark
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