[gmx-developers] Adding a new type of position restraint

[Shima Arasteh]

Yes, FlatBottom restraint is there as type 2. I just meant adding a "new"
function, in addition of those functions which have been already added
there.


On Thu, Feb 7, 2019 at 2:46 PM Jochen Hub <jhub at gwdg.de> wrote:

> Hi,
>
> isn't there already a position restraint of function type 2
> (flat-bottomed restraint)? At least I added this some years ago.
>
> Cheers,
> Jochen
>
> Am 07.02.19 um 01:15 schrieb Shima Arasteh:
> > Also, I would have a similar question regarding adding a dihedral
> > restraint function to the existing dihedral restraint(type 1). I would
> > like to know what files I should modify to add a new dihedral restraint
> > function?
> >
> > Shima A
> >
> > On Wed, Feb 6, 2019 at 3:51 PM Shima Arasteh <shima.arasteh at temple.edu
> > <mailto:shima.arasteh at temple.edu>> wrote:
> >
> >     Hi,
> >     I would want to add a new function for the position restraints as
> >     type 2. It looks that I can add it right after the type 1 in
> >     position-restraints.cpp.  Where else should I change to add my
> >     position restraint type 2 completely?
> >
> >     Thank you,
> >     Shima A
> >
> >
>
> --
> ---------------------------------------------------
> Dr. Jochen Hub
> Computational Molecular Biophysics Group
> Institute for Microbiology and Genetics
> Georg-August-University of Göttingen
> Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
> Phone: +49-551-39-14189
> http://cmb.bio.uni-goettingen.de/
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