From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Tue Dec 09 2014 - 18:35:22 CST
Hi Jeff, sorry for the late reply. Jim took a look at it, and you can
probably see the issue fixed in the latest CVS.
Giacomo
On Fri, Dec 5, 2014 at 4:00 PM, Jeff Comer <jeffcomer_at_gmail.com> wrote:
> Hi,
>
> I'm having some trouble using an "angle" colvar with "centerReference
> on". I think this used to work.
>
> As a test, I define a "distance" colvar by:
>
> colvar {
> name distFixed
>
> distance {
> group1 {
> atomNumbers 1
> centerReference on
> refPositions (3,0,0)
> }
> group2 {
> atomNumbers 68
> centerReference on
> refPositions (0,0,0)
> }
> }
> }
> I expect that this distance is always 3.0, and indeed it is.
>
> However, for "angle" colvar, it doesn't seem to work like this. I
> would expect the following to always give 90, but it does not.
> colvar {
> name phi6
>
> angle {
> group1 {
> atomNumbers 1
> centerReference on
> refPositions (1,0,0)
> }
> group2 {
> atomNumbers 34
> centerReference on
> refPositions (0,0,0)
> }
> group3 {
> atomNumbers 68
> centerReference on
> refPositions (0,0,1)
> }
> }
> }
>
> Is this a bug, or is there something that I'm missing?
>
> Thanks,
> Jeff
>
>
> –––––––––––––––––––––––––––––––––––———————
> Jeffrey Comer, PhD
> Assistant Professor
> Institute of Computational Comparative Medicine
> Nanotechnology Innovation Center of Kansas State
> Kansas State University
> Office: P-213 Mosier Hall
> Phone: 785-532-6311
>
>
-- 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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