GBn2 & nonpolar solvation terms
Posted: 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
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