[gmx-users] duplicated position restraint statements

[Alex]

That is way too much effort for not simply fixing the bug in the restraint
generator, I hoped someone would just know off the top of their head ;)

On Thu, Dec 20, 2018, 12:20 PM Justin Lemkul <jalemkul at vt.edu wrote:

> On Thu, Dec 20, 2018 at 2:08 PM Alex <nedomacho at gmail.com> wrote:
>
> > Anyone? :)
> >
> >
> Calculate a single-point energy on a given configuration with and without
> duplicates. If the energy differs, you have your answer.
>
> -Justin
>
>
> >
> > On 12/16/2018 2:54 AM, Alex wrote:
> > > Hi all,
> > >
> > > Quick question: in some of our models, the list of position restraints
> > > as part of the permanent topology is created externally, based on the
> > > atomic positions. Unfortunately, there is a slight bug in the
> > > restraint generator and for a small portion of the restrained atoms
> > > the statements are duplicated, i.e. there can be two identical
> > > statements for something like four atoms out of ~200. Does grompp
> > > interpret a duplicate as restraint with twice the force constants, is
> > > it ignored? In other words, are duplicates additive?
> > >
> > > Thanks,
> > >
> > > Alex
> > >
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> Justin A. Lemkul, Ph.D.
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