[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.
> Could you tell me where I could dwnload this force fields parameters?
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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