[gmx-users] GB implicit solvent - non polar solvation forces

Hari Shankar M hari711 at yahoo.com
Sat Nov 5 17:08:41 CET 2011


I am using the GBSA implementation in GROMACS for running implicit solvent MD simulations. Can someone clarify if the forces computed at each time step include the derivatives of the non-polar solvation energies (the surface-area dependent energy term)? 



Hari Muddana
Postdoctoral Scholar
Gilson Group at UCSD
University of California San Diego
La Jolla, CA 92093
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