[gmx-users] which source file is handling for writing distance restraint potential energy to edr file?
mark.j.abraham at gmail.com
Mon Feb 15 08:50:20 CET 2016
There isn't a single place that handles this, and you don't want to get
involved ;-) What you can do is get the forces via a
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy using .tpr
files that do and do not have the restraints, read the two sets of forces
into some program you write, and subtract the results.
On Mon, Feb 15, 2016 at 8:45 AM Yuno Lee <yunolee1 at gmail.com> wrote:
> Dear Gromacs users,
> Is there someone that can help me to find out
> which source file handles writing distance restraint potential energy to
> edr file?
> I want to extract the restrained force instead of potential energy through
> changing the source code.
> Any help would be appreciated.
> Thanks & Regards,
> Yuno Lee, Ph.D.
> Theoretical and Computational Biophysics Lab (Prof. Changbong Hyeon)
> School of Computational Sciences, Korea Institute for Advanced Study (KIAS)
> 85 Hoegiro, Dongdaemun-gu, Seoul 130-722, Korea
> Tel: 82-2-958-3889, Mobile : 82-10-9396-2729
> Fax: 82-2-958-3820
> E-mail : yunolee1 at kias.re.kr; *yunolee1 at gmail.com <yunolee1 at gmail.com>*
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