Exclude particles from GBSAOBC force

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Xinqiang Ding
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Joined: Tue May 05, 2015 2:27 pm

Exclude particles from GBSAOBC force

Post by Xinqiang Ding » Tue Oct 27, 2020 6:24 pm

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.

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Peter Eastman
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Joined: Thu Aug 09, 2007 1:25 pm

Re: Exclude particles from GBSAOBC force

Post by Peter Eastman » Thu Oct 29, 2020 1:53 pm

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.
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