[gmx-users] gromos96 charges

Justin A. Lemkul jalemkul at vt.edu
Sat Feb 12 12:46:37 CET 2011

najwa drici wrote:
> Hi all
> I would like to know,
> Where gromos96 charges and vdw parameters come from?

Empirical fitting such that model compounds fit condensed-phase behavior 
(density, enthalpy of vaporization, etc).

> And how the total charge, for a protein fragment is determined with gromacs?

It's simply the sum of the partial charges on all the constituent atoms.


> Cordially DRICI nedjoua


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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