[gmx-users] duplicated position restraint statements
jalemkul at vt.edu
Thu Dec 20 20:20:23 CET 2018
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.
> 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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