Dear All,
I’m happy to announce that gmx_ffconv is now officially out.
gmx_ffconv is a force field agnostic, semi-automated force field converter for GROMACS. It enables users to easily convert a system between two all-atom force fields. Requires .itp’s for each molecule type and a coordinate file for the entire system. As gmx_ffconv does not use templating, no manual renaming of atoms or residue names is required. All types of molecules, such as small, non-standard cyclic ligands to large proteins are supported.
The underlying approach used in gmx_ffconv is presented in https://pubs.acs.org/doi/10.1021/acs.jcim.5c02200
I would recommend installing via pip pip install gmx_ffconv . A brief tutorial is included on the GitHub page: github.com/Jassu1998/gmx_ffconv and additional examples are included in the Supporting Information, Section 3.
Contact person (name and email address): Jasmine E. Aaltonen , j.aaltonen@lancaster.ac.uk . However, the best way to contact me about gmx_ffconv is by opening an issue on the GitHub.
Enjoy!