Shooting off a simple question. How do I use the Open Force Fields, both the protein and small molecule force fields in a GROMACS engine? Do you guys have any GROMACS port for the same?
It would be kind if you could guide me on this.
P.S.: Seems to be the first question on the forum
Both GROMACS export and our protein FF are in the infancy right now (in fact, the protein FF is just a lightly-validated port of AMBER’s ff14sb into our FF format), but this example should show how to do what you’re asking about.
Do you guys have any GROMACS port for the same?
Porting force fields between formats is quite hard. It’s much easier to convert the parameterized molecule after the force field has been applied to it. That’s what the example linked above does