Looking for an example of simulating Benzene in LAMMPS

I am looking for an example of simulating Benzene or any liquid organic compound in LAMMPS using the OPLS-AA force field. I understand that the OPLS-AA force field is primarily for non-bonded interactions, and the bonds and angles informed by the AMBER all-atom force field. I would appreciate an example as I am somewhat confused about the dihedral coefficients.


I dont have that, but what is the question you have about the dihedral coefficients? Maybe I can help in another way :slight_smile:

In this forum you find a couple of examples of how to use Moltemplate to set up the topology for an organic molecule using the OPLS-AA force field. You only need to specify the atom positions and list of bonds for a single molecule. Then you can instruct Moltemplate to build a sample (e.g. by putting molecules on a cubic grid) and create an input deck for LAMMPS.
There is plenty of material on both this forum and on the Moltemplate website. That’s your homework :wink: