GROMACS version: 2020
GROMACS modification: No
I am trying to run a simple benzene simulation using the CHARMM forcefield.
I managed to run a benzene simulation using GROMOS54A7_atb using a .itp and structure file from the Automated Topology Builder. However, if I have a simple benzene pdb file which I made from Avogadro, how would I produce the .itp file I need to run the benzene simulation using GROMACS?
Extrapolating from this, if I needed to run a simulation using some other force-field on GROMACS, for example, OPLS, how would I go about that?
Apologies if this is a basic question, I am still trying to figure out the workings of GROMACS.