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
GBn2 & nonpolar solvation terms
- Peter Eastman
- Posts: 2548
- Joined: Thu Aug 09, 2007 1:25 pm
Re: GBn2 & nonpolar solvation terms
Hi Martin,
Yes, it uses the ACE approximation for the surface area term.
Peter
Yes, it uses the ACE approximation for the surface area term.
Peter
- martin spichty
- Posts: 10
- Joined: Thu Jul 23, 2009 12:36 am
Re: GBn2 & nonpolar solvation terms
Thanks, Peter, that was very helpful!
Best,
Martin
Best,
Martin