[gmx-users] which source file is handling for writing distance restraint potential energy to edr file?

[Yuno Lee]

Thank you for suggestions, Mark

I solved this problem with simply changing the one line (448) in
/src/gmxlib/disre.c file (gromacs ver 4.5.4)
from            vtot += 0.5*k0*sqr(tav_viol);
to                vtot += -k0*tav_viol;

and reinstall the gromacs.

ta_disres() returns vtot variable and ifunc.c write the variable to edr file

I checked with g_energy result whether Dis. Rest. value is correct or not.

The testing result was good enough.

--------------------------------------------------------------------------------------------------

Hi,

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
ahttp://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.

Mark


2016-02-15 16:44 GMT+09:00 Yuno Lee <yunolee1 at gmail.com>:

> 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>*
>



-- 
Thanks & Regards,


Yuno Lee, Ph.D.
---------------------------------------

*KIAS www.kias.re.kr <http://www.kias.re.kr/>*
*Lee, Yuno*
Research Fellow
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>*