[gmx-users] Going from OPLS-AA dihedrals to CHARMM22 dihedrals.

Justin Lemkul jalemkul at vt.edu
Wed Jul 16 02:36:05 CEST 2014

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,
> 1133-1152
> 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


More information about the gromacs.org_gmx-users mailing list