colvars, discontinuous rotation

From: JC Gumbart (
Date: Wed Jul 27 2011 - 20:41:30 CDT

I am trying to run an FEP simulation under the influence of a number of colvars, including RMSD, orientation, angles, etc. However, it crashes quite frequently due to atoms moving too fast, immediately preceded by a "discontinuous rotation" warning. Although I looked at the source code, it's still unclear to me what is specifically happening in my simulation to cause it. Does anyone have suggestions for ways to avoid it? It's becoming quite frustrating.


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