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

[Junfang.Zhang at csiro.au]

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.

GROMACS96 dihedral:


OPLS dihedral:


My second question is if CO2 has been parameterised in GROMACS96 force field.


Thank you in advance

Junfang