[gmx-users] position restraints on heavy atoms or all?

Hello all, I am using amber99SB to model an antibody with organic ligands. I know we could choose to restrain all atoms or only heavy atoms during the equilibration. But I wonder if this really matters for my system. As far as I know, equilibration is aimed at getting the temperature and

Re: [gmx-users] position restraints on heavy atoms or all?

On 30/10/2011 11:04 AM, Yun Shi wrote: Hello all, I am using amber99SB to model an antibody with organic ligands. I know we could choose to restrain all atoms or only heavy atoms during the equilibration. But I wonder if this really matters for my system. As far as I know, equilibration is