[gmx-users] Add new residue to oplsaa force field
jalemkul at vt.edu
Thu Dec 18 13:48:42 CET 2014
On 12/17/14 4:41 PM, fatemeh ramezani wrote:
> Dear JustinHydroxyprolin dihedral coefficients there are not in ffbonded file in oplsaa forcefield. I need to find it, and I add.
> I have Hydroxyprolin charmm parameters (dihedral parameters). How can I convert charmm dihedral parameters to oplsaa parameters?Can you help me so that I resolve this problem?Thanks for your guides
You don't convert one force field to another. Force fields are self-consistent
entities. You can't just port parameters over. If OPLS-AA lacks suitable
parameters for a dihedral, you have to parametrize it in accordance with that
force field's methodology. For OPLS-AA, this means doing dihedral scans with QM
and tuning parameters to match the energy profile. The procedure is well
documented in the literature.
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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