[gmx-users] OPLS United-Atom bonded parameters for Methylcyclohexane

[Srinath Kompella]

Hello all,

I want to run a GROMACS MD simulation with Methylcyclohexane (MCH) solvent
molecules modeled with OPLS United-Atom (OPLS-UA) force field. I realized
that there are only three OPLS-UA force field atom types opls_69, opls_71,
opls_73 in the MCH molecule and found the non-bonded parameters from
"oplsaa.ff" directory given along GROMACS-5.1.4 package.

I'm struggling to find the bonded (bonds, angles, dihedrals and impropers)
parameters for the molecule. I expect them to be available somewhere
because the atom types involved are very common and therefore, I feel I'm
missing something trivial. Please help me find the OPLS-UA bonded
parameters for the MCH molecule.

Thank you in advance.

--
Srinath Kompella
Ph.D. Research Scholar
Molecular Simulations Laboratory,
Chemistry and Physics of Materials Unit (CPMU),
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),
Jakkur - 560 064, Bangalore,
Karnataka State, India.