colvars and drude don't play nice?

From: JC Gumbart (
Date: Tue Jan 13 2015 - 18:08:42 CST

It seems that certain colvars don’t work with the drude force field, such as alpha and hbond. Because the alpha colvar might involve drude particles, I could see it being a problem, but hbond should only involve the two atoms provided? The alpha colvar returns “nan” and hbond is always maxed at 1.0.

Any thoughts on how to fix it or deal with it? I tested it in the latest NAMD 2.10. I can provide files if needed.


This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:32 CST