[gmx-users] symmetrical LJ binary mixture simulation

Hyuntae Jung hjung52 at wisc.edu
Wed May 17 05:28:56 CEST 2017

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).

Is there any possible way to work such an user-defined combination rule using LJ-PME method in Gromacs?  If not possible in Gromacs, any simulation packages which supports those system with LJ-PME?


Hyuntae Jung

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