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

[Mark Abraham]

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


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