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

Srinath Kompella srinathkompella2910 at gmail.com
Sat Nov 25 11:08:11 CET 2017

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.

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