[gmx-users] Missing G53A6 parameters
mpmcgovern at wisc.edu
Wed Jul 22 19:10:16 CEST 2009
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.
More information about the gromacs.org_gmx-users