[gmx-users] Force Field for Vacuum simulation

[David van der Spoel]

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