[gmx-users] symmetrical LJ binary mixture simulation

Mark Abraham mark.j.abraham at gmail.com
Wed May 17 10:29:28 CEST 2017


On Wed, May 17, 2017 at 5:29 AM Hyuntae Jung <hjung52 at wisc.edu> wrote:

> Hello, gromacs users.
> I wonder if it is possible to simulate a symmetrical LJ binary mixture
> implementing LJ-PME methods.
> The mixture is composed of A and B-type LJ particles and their sizes
> (sigma) are unity (=1). The interaction energy (epsilon) of A-A and B-B is
> unity, but heterogeneous interaction (A-B) is 0.5. While I try to apply
> LJ-PME method, the parameter, "lj-pme-comb-rule" is not supported for this
> case (Either geometric or LB combination rule is allowed).

I'm unfamiliar with the description of epsilon as the "interaction energy,"
and unsure what you've actually tried to get that error message. I suggest
you take a look at the functional forms that we've documented, and express
your intent in similar ways, and see what you learn.

Is there any possible way to work such an user-defined combination rule
> using LJ-PME method in Gromacs?

No, the choice of combination rules, and management of that choice is
crucial to the implementation and its performance. It's not at all clear to
me that you need a custom combination rule, however.


If not possible in Gromacs, any simulation packages which supports those
> system with LJ-PME?
> Sincerely,
> Hyuntae Jung
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