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.
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
> On Jan 13, 2015, at 7:31 PM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
> 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.
-- Giacomo Fiorin Assistant Professor of Research Institute for Computational Molecular Science (ICMS) College of Science and Technology, Temple University 1925 North 12th Street (035-07), Room 704D Philadelphia, PA 19122-1801 Phone: +1-215-204-4213 https://icms.cst.temple.edu/members.html http://giacomofiorin.github.io/
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