Hi, I'm interested in using openmm to simulate organohalogen molecules where there is a virtual site attached to the halogen, collinear to the C-X bond (J. Chem. Theory Comput., 2012, 8 (10), pp 3895–3901 http://dx.doi.org/10.1021/ct300180w). I'm not sure if any of the VirtualSite types currently su...

Hi, I am trying to use ForceBalance to optimize the Lennard-Jones parameters of a molecular liquid. My input file follows. I've based my input file on the dms example and it is executing and optimizing the parameters effectively. I'm not clear on what non-bonded options are used by default and how t...