Parameterizing the systems with non standard residues

[ImeCMR]

Is there a way to use Grappa for protein systems with non-standard residues? Currently, I have .lib and .frcmod files in the Amber format. Is there a compatible way to do that, or are there any difficulties involved? I know that openmm does not support .lib and .frcmod files and need to have .xml files. Any suggestions? Have you ever tried this before ?

[ehhartmann]

@LeifSeute

[LeifSeute]

Hi, thanks for your interest in Grappa!
Unfortunately, we don't have a parser for this format yet. If you manage to convert them to gromacs or openmm format, Grappa can be applied, and then you can convert back if needed.
In general, non-canonical can be parametrized, but note that you need to provide LJ parameters and partial charges.