[gmx-users] Using Charmm FF with implicit solvent on gromacs
clavila at gmail.com
Thu Nov 18 22:49:25 CET 2010
I would like to know if anyone has experience on running simulations using
the Charmm FF and implicit solvent model on gromacs. I have found that
gromacs has three implementations for GB models
- Hawkins-Cramer-Truhlar (HCT)
- Onufriev-Bashford-Case (OBC)
The charmm FF has been extensively tested with the GBSW* implementation (in
Charmm program) for which the backbone phi/psi cross-term (CMAP) and the
atomic input radii were specifically optimized (Chan, Im and Brooks, JACS,
Is there a way to perform the same calculation on gromacs?
* W. Im, M.S. Lee, and C.L. Brooks III "Generalized Born Model with a
Simple Smoothing Function." J. Comput. Chem. 24:1691-1702 (2003).
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