simtk.org

Hi, Is there a way to exclude specific particles from GBSAOBC force as if they do not exist in the system? The current implementation requires that GBSAOBC force has the same number of particles as the system does and there are no methods to add exclusions. Thanks.

Xinqiang

I'm not sure. If you set both charge and scale to 0 for a particle, would that make it as if that particle didn't exist? I'd have to study the equations in detail.