[gmx-users] Force Field for Vacuum simulation

David van der Spoel spoel at xray.bmc.uu.se
Sun Jan 29 08:34:05 CET 2012

On 2012-01-29 07:20, James Starlight wrote:
> Dear Gromacs USers!
> I'm looking for good force field for the simulation of the
> protein-ligand complex in vacuum.
> In accordance to the Justin's tutorial I've found that GROMOS96 43b1
> force field might be good choice for that task.
> But my version of GROMACS lack for that force field .rtps :(

Because that ff is not well-documented, the only difference with the 
normal gromos43 force field is that the side chains are neutral.

Please check this paper for a comparison of FF for vacuum simulations:

Erik Marklund, Daniel Larsson, Alexandra Patriksson, David van der Spoel 
& Carl Caleman: Structural stability of electrosprayed proteins: 
temperature and hydration effects Phys. Chem. Chem. Phys. 11 pp. 
8069-8078 (2009)
> Could you tell me where I could dwnload this force fields parameters?
> Thanks,
> James

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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