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 On Thu, Dec 20, 2018 at 2:08 PM Alex wrote:
>
> > Anyone? :)
> >
> >
> Calculate a single-point energy
On Thu, Dec 20, 2018 at 2:08 PM Alex 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
Anyone? :)
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
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
