[gmx-users] Repulsive potential

Mostafa Javaheri javaheri.gromacs at gmail.com
Wed Aug 17 00:00:21 CEST 2016


Dear Justin and Mark
Thank you for your time and consideration, that would be great too if you
could help me with this question:
How could I introduce repulsive potential in my simulation by using this
feature?
Best Regards

On Wed, Aug 17, 2016 at 2:18 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> GROMACS 5.1.x also has this feature.
>
> Mark
>
> On Tue, Aug 16, 2016 at 11:37 PM Justin Lemkul <jalemkul at vt.edu> wrote:
>
> >
> >
> > On 8/16/16 5:29 PM, Mostafa Javaheri wrote:
> > > Dear gmx experts,
> > >
> > > I want to install GROMACS using
> > > * intermolecular bonded interaction support*. Two categories of
> patching
> > > files uploaded in this URL https://gerrit.gromacs.org/#/c/2566/.
> > > 1-The archive file named "6ab8ccf2".
> > > 2- A single patch-file named "6ab8ccf2.diff".
> > > I would be grateful if you could tell me how to patch GROMACS by using
> > > these files and which GROMACS version should I use.
> > >
> > > Any help will be appreciated
> > >
> >
> > This code was merged over a year ago, just install GROMACS-2016 and you
> > can use
> > the feature.
> >
> > -Justin
> >
> > --
> > ==================================================
> >
> > Justin A. Lemkul, Ph.D.
> > Ruth L. Kirschstein NRSA Postdoctoral Fellow
> >
> > Department of Pharmaceutical Sciences
> > School of Pharmacy
> > Health Sciences Facility II, Room 629
> > University of Maryland, Baltimore
> > 20 Penn St.
> > Baltimore, MD 21201
> >
> > jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> > http://mackerell.umaryland.edu/~jalemkul
> >
> > ==================================================
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