[gmx-users] Missing G53A6 parameters

Michael McGovern 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 mailing list