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Hi GROMACS community,
Much information is available on bond and angle coefficient conversion from GROMACS to CHARMM and vice versa, but I couldn’t find anything useful for non-bonded parameters.
For e.g. when the functional form of dihedrals is the same in both i.e., both use the following form:
K(1+cos(n*(phi) - 180))
then what is the relationship between K(GROMACS) and K(CHARMM)?
Also for non-bonded parameters, there is only conversion of units right, like for epsilon - kJ/mol to kcal/mol and otherwise; and for sigma - nm to angstrom and otherwise, right?
Thank you
Megha