Polarizable surface simulations

User discussions
1

GROMACS version: 2020
GROMACS modification: Yes/No

Hi everyone,

Does anybody know if it is possible to simulate an electrode (or any surface) in GROMACS using a polarizable charge model, in which the electrode charges fluctuate in response to the electric potential? Something similar to the Constant Potential Method (CPM) implemented in LAMMPS?

I am trying to simulate graphene sheets, but I can not find any procedure like this in GROMACS.

Thank you very much,

Cheers

2

Hi,

I am not familar with LAMMPS setting.
Here the options on how define a wall in GROMACS, maybe you find useful
https://manual.gromacs.org/current/user-guide/mdp-options.html#walls

Best regards
Alessandra