[gmx-users] output dispersion correction and coul. recip. for energy groups

[Yongchul Chung]

Hi

On Fri, Dec 12, 2014 at 4:17 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:
>
> On Fri, Dec 12, 2014 at 10:42 PM, Yongchul Chung <chung at northwestern.edu>
> wrote:
> >
> > Hi gmx-users,
> >
> > I am using grommacs-5.0.2 with gpu acceleration. I am simulating two
> energy
> > groups.
> >
> > Is there a way to output reciprocal coulomb and dispersion correction
> > between each energy groups? It is odd to see GROMACS reports LJ and
> > Coulombic interaction energies between two groups without dispersion
> > correction and reciprocal sum.
> >
>
> What definitions would you use?
>
> Mark

Well, I was hoping for GROMACS to output LJ:GROUP1-GROUP2 instead of
LJ-SR:GROUP1-GROUP2, and for Coul:GROUP1-GROUP2 instead of
Coul-SR:GROUP1-GROUP2

Greg


>
> > Greg
> >
> > --
> >
> > Yongchul G. Chung
> > Postdoctoral Fellow
> > Snurr Research Group
> > Department of Chemical and Biological Engineering
> > Northwestern University
> > Evanston, IL 60208
> > --
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-- 

Yongchul G. Chung
Postdoctoral Fellow
Snurr Research Group
Department of Chemical and Biological Engineering
Northwestern University
Evanston, IL 60208