[gmx-users] Missing G53A6 parameters

[Michael McGovern]

Hello everyone.  I'm trying to do a simulation with the 53A6 parameters of a molecule that contains a sulfur atom bonded to a CH1 atom and a nitrogen atom.  There are no bonded parameters (bond, angle, dihedral) for these combinations.  Does anyone have any idea what I could do about that?  Should I resort to QM calculations?  Thank you.