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

[Mark Abraham]

Yes, but before you can compute a quantity you need to define an expression
for it... For example, the derivation of the dispersion correction (see
manual) starts with "assuming a homogeneous distribution of particles." You
can maybe come up with some multiple-rerun zeroing-parameters additive
scheme (as has been suggested on this list for group-wise long-range
electrostatics)...

Mark

On Fri, Dec 12, 2014 at 11:26 PM, Yongchul Chung <chung at northwestern.edu>
wrote:
>
> 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
> --
> Gromacs Users mailing list
>
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