[gmx-users] Using Charmm FF with implicit solvent on gromacs

[Mark Abraham]

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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