GROMACS version: 2021
GROMACS modification: No
I’m trying to model polymer host-guest complexes, which consists of polymer chains (1000+ atoms) and small (~200 atoms) guest molecules. In the literature I’ve found that OPLS or GAFF forcefields are used for that task.
At the moment I’m stuck with building topology for polymer chains. I’ve prepared it’s geometry as .xyz and .pdb files. I’m trying to use acpype to produce .itp files. The only problem is it takes forever to build topology for not that big molecule (~350 atoms) and doesn’t work with OPLS forcefield.
So, what’s the proper workflow and tools for polymer systems regarding topology building?