From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Mon Aug 24 2020 - 14:42:34 CDT
If you look closely, the inputs here have two keywords in a single line.
This is a mistake:
https://colvars.github.io/colvars-refman-namd/colvars-refman-namd.html#sec:colvars_config_syntax
Just add new line characters so that there is at most one command per
line. Please email Mahmoud about it, too.
Giacomo
On Mon, Aug 24, 2020 at 3:31 PM David Tang <davidtang_at_uchicago.edu> wrote:
> Hi,
>
> I am currently trying to calculate a free energy profile following the
> BEUS procedure described in this tutorial:
> http://www.ks.uiuc.edu/Training/Tutorials/namd/confsamp-tutorial/confsamp.pdf
>
> When I run the simulations using NAMD 2.14, I keep getting the following
> error: colvars: Error: in parsing "centers" namd
>
> However, I am able to run the same simulation without getting an error
> using NAMD 2.12. Is there some specific change in NAMD 2.14 that is
> responsible for this error?
>
> Thanks in advance,
> David
>
-- Giacomo Fiorin Associate Professor of Research, Temple University, Philadelphia, PA Research collaborator, National Institutes of Health, Bethesda, MD http://goo.gl/Q3TBQU https://github.com/giacomofiorin
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