[gmx-users] How are the charges of the gromos96 forcefiel calculated ?
jalemkul at vt.edu
Fri Nov 30 03:11:25 CET 2012
On 11/29/12 9:06 PM, Tanos Franca wrote:
> Dear users,
> I'm trying to find out how the atoms charges in the GROMOS96 force field
> were calculated but I've not been able to find out in the manual or in the paper
> I saw so far. I know that the force fields for MM have the atoms charges
> calculated by ab initio mathods but I wonder with method was used to GROMOS96.
> Was it B3LYP 6-31G* in the same way as for OPLSaa ?
The original methodology for Gromos87 and Gromos96 charge derivation is not
publicly available, but is in the Gromos software manuals from what I
understand. I spoke with a member of their group recently and apparently some
basic electron density calculations were done and then charges were fitted
empirically until satisfactory results were achieved. We published a paper a
few years ago with some suggestions for more definable methodology using common
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users