Re: colvars and drude don't play nice?

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Jan 14 2015 - 10:07:23 CST

OK, send me input files off-list and I'll look into it.

Giacomo

On Wed, Jan 14, 2015 at 10:58 AM, JC Gumbart <gumbart_at_ks.uiuc.edu> wrote:

> Yes, things like distance work, even with drude particles as part of the
> groups.
>
> Thanks!
> JC
>
> On Jan 13, 2015, at 7:31 PM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
> wrote:
>
> Do any other colvars work besides those two?
> On Jan 13, 2015 7:09 PM, "JC Gumbart" <gumbart_at_ks.uiuc.edu> 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
>>
>>
>

-- 
Giacomo Fiorin
Assistant Professor of Research
Institute for Computational Molecular Science (ICMS)
College of Science and Technology, Temple University
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