Re: colvars and drude don't play nice?

From: JC Gumbart (
Date: Wed Jan 14 2015 - 09:58:28 CST

Yes, things like distance work, even with drude particles as part of the groups.


On Jan 13, 2015, at 7:31 PM, Giacomo Fiorin <> wrote:

> Do any other colvars work besides those two?
> On Jan 13, 2015 7:09 PM, "JC Gumbart" <> wrote:
> 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.
> Thanks!
> JC

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