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 types opls_069, opls_071, opls_073 in the MCH molecule and found the non-bonded parameters for these atom types 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 all in advance.
I think this link could help you: http://atb.uq.edu.au/molecule.py?molid=768#panel-md
@Sudhanshu Shanker Thank you for the reply. I came across that link but it gives GROMOS FF parameters.
The following information may be useful to others:
1. Tinker MD package is one of the sources for OPLS-UA FF parameters.
2. OPLS-UA non-bonded parameters are available in "/gromacs-5.1.4/share/top/oplsaa.ff/ffnonbonded.itp" file (atom types opls_001 to opls_134) present in "gromacs-5.1.4.tar.gz".
3. OPLS-UA bonded parameters for DNA and Proteins are available in "/amber16/dat/leap/parm/opls_parm.dat" present in "http://ambermd.org/AmberTools17-get.html".
Thank you.
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