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
programs: http://pubs.acs.org/doi/abs/10.1021/ci100335w.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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