[gmx-users] rerun with Coul-LR energy groups in GROMACS2018

[Sergio Perez]

Hi,

I see. I was confused because I had the impression from searching in the
mailing list, something was implemented at some point but maybe not
anymore.

LAMMPS has this algorithm implemented:
https://lammps.sandia.gov/doc/PDF/kspace.pdf
I do not have the technical knowledge to know if it is good. If it is,
maybe it would be a nice feature for gmx, even if it is only used in
post-processing.

Best,

Sergio

On Tue, Sep 4, 2018 at 1:25 AM Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> There has only ever been short-ranged decomposition of energies. And I am
> yet to see a widely applicable method that can make use of them.
>
> Mark
>
> On Mon, Sep 3, 2018, 22:16 Sergio Perez <sperezconesa at gmail.com> wrote:
>
> > Dear GMX community
> >
> > I have been trying to do a rerun on a trajectory produced in GMX2018 with
> > energy-groups. But unfortunately I only get the SR interaction energies.
> I
> > do not know what .mdp settings should I put in the new tpr in order to
> get
> > this energy. I have searched the list and most posts I have found are
> > regarding old versions or do not give exact instructions.
> >
> > In addition, are energies what is commonly known as interaction energies:
> > E(AB)-E(A)-E(B)
> >
> > I also would like to know if these energy are correct if A and/or B have
> a
> > net charge.
> >
> > Thank you all in advance!
> > Regards,
> >
> > Sergio Pérez-Conesa
> > --
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