[gmx-users] Going from OPLS-AA dihedrals to CHARMM22 dihedrals.
addiw7 at googlemail.com
Wed Jul 16 12:51:15 CEST 2014
In this case may I use Ryckaert-Bellemans dihedral (func. type 3) for one
part of the new residue and proper dihedral (multiple) (func. type 9) for
the rest? Is this "mixing" allowed?
2014-07-16 1:34 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
> On 7/15/14, 1:29 PM, Dawid das wrote:
>> Dear Gromacs experts,
>> I have following issue. I need torsional parameters from this publication:
>> D. V. Dmitrienko et al., Biochemistry (Moscow), 2006, Vol. 71, No. 10,
>> where OPLS-AA FF has been used but I need to adapt them for CHARMM22 FF.
>> Now the thing is that there are two different torsional energy expression
>> used in those FFs.
>> How can I go from one to another?
>> To be precise I want to adapt parameters from the above mentioned
>> publication to expression for torsional potential from this publication:
>> N. Reuter et al., J. Phys. Chem. B, 2002, Vol. 106, 6310-6321
>> Any help will be appreciated.
> It's not wise to try to hack parameters developed for one force field into
> another. Dihedrals are especially dangerous, because their validity is
> also dependent upon the nonbonded interactions of atoms 1 and 4 in the
> interaction; differences in charges and LJ parameters between OPLS-AA and
> CHARMM will make the dihedral non-transferable.
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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