On 19/11/2010 8:49 AM, César Ávila wrote:
Dear all,
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
* Still
* 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, 2006).
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).
There's http://dx.doi.org/10.1021/ct900549r from the people who
implemented CHARMM+implicit solvation in GROMACS
Mark
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