[gmx-users] solvation free energy, electrostatic transformation
jalemkul at vt.edu
Mon Jul 27 17:09:35 CEST 2015
On 7/27/15 10:35 AM, Daniele Veclani wrote:
> OK! I got it
> I created the topology with automated topology builder, and I also
> optimized the
> molecule in gaussian, and the charges are similar.
> Are there other ways to derive the cherges?
GROMOS force fields are very empirical. The charge derivation starts with a DFT
calculation of the ESP around the molecule, and charges are assigned that
approximate that ESP. That's the extent of the QM. Everything else is an
empirical adjustment to fit condensed-phase target data. This makes GROMOS
somewhat hard to parametrize (in a sense) because the target data are expensive
and the charges are assigned empirically (e.g. chemical intuition).
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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