[gmx-users] RE: GROMACS96 proper dihetral parameters/OPLS

Justin Lemkul jalemkul at vt.edu
Thu Nov 22 06:42:28 CET 2012

On 11/21/12 9:56 PM, Junfang.Zhang at csiro.au wrote:
> Dear GROMACS users
> I am just wondering if you could help with transferring the GROMACS96 proper dihetral parameters to the OPLS proper dihedral parameters or point me to some references.

Gromos96 uses periodic dihedrals and OPLS uses Ryckaert-Bellemans.  The forms of 
these two are very different and it isn't clear to me how the two would be 
interconverted.  If you want to use OPLS and the dihedral isn't defined, derive 
it in a manner consistent with the original force field.  Trying to transfer 
different parameters between force fields probably isn't worth the effort.

> GROMACS96 dihedral:
> OPLS dihedral:
> My second question is if CO2 has been parameterised in GROMACS96 force field.

Maybe, but note that no such force field exists.  Your literature searching will 
probably be more fruitful if you use correct terminology (Gromos96), which has a 
number of parameter sets that have been developed over the years.



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


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