GBn2 & nonpolar solvation terms

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martin spichty
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GBn2 & nonpolar solvation terms

Post by martin spichty » Tue Oct 20, 2015 8:07 am

Hi everybody,
I would have a question regarding OpenMM's implementation of the implicit solvation model GBn2. Are there any terms for the nonpolar solvation (proportional to the SASA)?
In their article preseneting GBn2 [ J. Chem. Theory Comput., 2013, 9 (4), pp 2020–2034; DOI: 10.1021/ct3010485 ] Carlos Simmerling and coworkers tested both (with and without SASA-term), so I wonder which one is used in OpenMM with the keyword implicitSolvent=GBn2 (when setting up the system).
Thanks for any hints!
Best,
Martin
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Peter Eastman
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Re: GBn2 & nonpolar solvation terms

Post by Peter Eastman » Mon Oct 26, 2015 2:32 pm

Hi Martin,

Yes, it uses the ACE approximation for the surface area term.

Peter
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martin spichty
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Re: GBn2 & nonpolar solvation terms

Post by martin spichty » Thu Nov 05, 2015 1:18 am

Thanks, Peter, that was very helpful!
Best,
Martin
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