GROMACS version:
GROMACS modification: Yes/No
Does anyone know what the units are for the dihedral force constants in the CHARMM itp file?
GROMACS version:
GROMACS modification: Yes/No
Does anyone know what the units are for the dihedral force constants in the CHARMM itp file?
Hi,
GROMACS uses the following unit (Definitions and Units — GROMACS 2021 documentation).
The unit for the dihedral force constants are independent from the force field. In the link below you find the unit for bond, angle and dihedral constant:
File formats — GROMACS 2021 documentation
Usually for dihedrals K is (kJ mol−1) except for improper dihedrals that is kJ mol−1rad−2)
best regards
Alessandra
Thanks @alevilla !