Re: scriptedColvarForces doesn't work in recent NAMD builds

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Wed Apr 11 2018 - 11:26:58 CDT

Hi Jeff,

This is the first report I see of such an issue. I have just tested it with
both NAMD 2.12 and a recent build, so it must be a more specific problem.
Can you send your NAMD and colvars input?

Thanks,
Jerome

On 11 April 2018 at 18:04, Jeff Comer <jeffcomer_at_gmail.com> wrote:

> I'm not sure whether this is a Colvars problem or a NAMD problem.
>
> My Colvars configuration file includes "scriptedColvarForces on". In
> my NAMD configuration file, I have defined the proc calc_colvar_forces
> to print some information to the log file and apply a restraint
> force. Using NAMD_2.12 (multcore or multicore CUDA), this works fine.
> The status information is written to the log file and the effects of
> the force are clearly seen in the trajectory. For recent NAMD builds,
> for example, NAMD_Git-2018-04-06_Linux-x86_64-multicore, no
> information from calc_colvar_forces appears in the log file and the
> force is not applied.
>
> I looked in the Colvars GitHub, but didn't find a clear reference to
> this issue. Is this something I can fix by recompiling NAMD with a
> newer Colvars version? Is there a work-around?
>
> 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
> Website: http://jeffcomer.us
>
>

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