From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Tue Apr 12 2016 - 16:16:00 CDT
Hello Sourav, the issue was fixed. If you can reproduce the error with
NAMD 2.11, send me the configuration file and I'll test to see what's going
on.
Giacomo
On Mon, Apr 11, 2016 at 1:38 PM, Sourav Ray <souravray90_at_gmail.com> wrote:
> Greetings
>
> I tried to run corrfunc for the phi and psi angles from the NANMA exercise
> in the ABF tutorial section. Someone please tell me the error that might be
> preventing me from getting the output. I saw a relevant topic in the
> mailing list (
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2011-2012/3695.html)
> but couldn't find whether it has been resolved in NAMD 2.10 that I have
> been using. The colvar input file is presented below:
>
> colvar {
> name phi
>
> dihedral {
> oneSiteSystemForce
> group1 {
> atomnumbers 13
> }
> group2 {
> atomnumbers 15
> }
> group3 {
> atomnumbers 17
> }
> group4 {
> atomnumbers 1
> }
> }
>
> corrfunc on
> corrfunctype coordinate
> corrFuncNormalize on
> corrfunclength 1000
> corrFuncStride 1
> corrFuncOffset 0
> corrFuncOutputFile phi.solv.corrfunc.dat
> }
>
> colvar {
> name psi
>
> dihedral {
> oneSiteSystemForce
> group1 {
> atomnumbers 3
> }
> group2 {
> atomnumbers 1
> }
> group3 {
> atomnumbers 17
> }
> group4 {
> atomnumbers 15
> }
> }
>
> corrfunc on
> corrfunctype coordinate
> corrFuncNormalize on
> corrfunclength 1000
> corrFuncStride 1
> corrFuncOffset 0
> corrFuncOutputFile psi.solv.corrfunc.dat
> }
>
> analysis on
>
> ////////////////////////////////
>
> Thanks and regards
> Sourav
>
-- 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 Scholar: http://goo.gl/Q3TBQU Personal: http://giacomofiorin.github.io/ Lab page: https://icms.cst.temple.edu/members.html *"As computer programmers we have a responsibility to make sure that we run the computers instead of the computers running us."* - Steve Oualline
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