From: Chaya Stern (
Date: Wed Apr 01 2015 - 15:57:28 CDT


I'm optimizing the bonds, angles and dihedrals for two molecules. There is
some overlap of atom types so is there a way to optimize the parameters
such that the bond length or angles that are the same between these two
molecules are constrained to be equal? In other words, can I optimized two
molecules together?

Thank you,

Chaya D Stern
Memorial Sloan Kettering Cancer Center
Tri-Institutional Chemical Biology Program