GROMACS version: 2023.2
GROMACS modification: (single-precision), with plumed 2.9.0
Hi,
I would like to simulate a protein containing selenocysteine (catalytic, not due to diffraction treatment). Is there a defined forcefield for this residue?
I did find this github with Lennard-Jones parameters: AMBER-parameters-database/sec_derivatives at main · MALBECC/AMBER-parameters-database · GitHub
Does it mean I have to use AMBER forcefield to use these parameters? Is it possible to convert it to CHARMM36m?
In case it’s possible, how do I do that? Are there any papers covering the issue? Or any on the matter of adding/modifying new parameters.
Thank you.
David.