GROMACS version: NA
Hi everyone,
I have written a tool that enables users to convert between force fields within GROMACS more easily.
Often, after building a system with a complex starting geometry, or perhaps after carrying out a simulation resulting in said configuration, it would be nice to verify against another force field, for example from CHARMM36 to AMBER.
My tool requires the starting coordinate for the entire system (.gro) in the current force field, and the topology (.itp) for each type of molecule in the current and new force field. As long as both systems are all-atom, with an equal number of atoms, my tool should be able to perform the conversion. Solvent is allowed, as long as the solvent model remains the same (e.g. 3-point or 4-point).
I am looking for test systems, ideally with a mixture of molecules and geometries.
I would also like to find some beta testers.
Best,
Jasmine