I am preparing a paper on the “moltemplate” molecule builder for LAMMPS, and I am shamelessly asking/bribing for help to convert (lammps-compatible) force-fields into moltemplate format. Anybody who converts a popular force-field into moltemplate format (or tests it) deserves co-authorship on this paper. I am aiming to submit the paper in March.
I can’t promise this kind of paper would be accepted in a mainstream journal, but I think it will get reasonably cited. The number of moltemplate users was relatively small until Jason Lambert added OPLS support. Since then the number of users has increased significantly. So if you add a force-field to moltemplate, it will get used.
Currently moltemplate already supports AMBER/GAFF and OPLS (although it lacks PDB support). I will attempt to add support for COMPASS in late January. (But I will need someone to test it.) I’m also interested in the other force-fields in the “tools/msi2lmp/frc_files” directory such as PCFF, CVFF, as well as MMFF, UFF, GROMOS, Dreiding, and better TraPPE support, better MARTINI support, better support for reading PDB files. (I’m also open to other suggestions.)
cheers
andrew
To be clear, I am not yet targeting new forcefields or polarizable force-fields or any other force-fields which would require writing new LAMMPS code. There are already plenty of force-fields that can be implemented using the existing LAMMPS features, such as COMPASS, GROMOS, Dreiding, UFF,etc… and I suggest going after the lowest-hanging fruit. (But I won’t turn down new force-fields either.)