How to use GROMACS to implement that the thermostat was applied only in one or two directions?

User discussions
1

GROMACS version: 2020.6
GROMACS modification: Yes
How to use GROMACS to implement that the thermostat was applied only in one or two directions?
I want to apply it to the walls of the shear simulation.

2

Hi Wenchuan,

At the present moment, there is no way to have a non-isotropic thermostat other than implement-it-yourself.

However, you can have a look at this publication, where they use exactly the thermostat you are looking for: Phys. Rev. Fluids 7, L102001 (2022) - Resolving the microscopic hydrodynamics at the moving contact line. They even provide a patch (either in the supplementary material or in the Zenodo dataset linked to the paper) to easily port the non-isotropic thermostat to Gromacs. Unfortunately, if I recall correctly they are using Gromacs 2019, hence you will most probably have to do a bit of manual hacking to make it work on earlier versions anyway.

Michele

3

Hi Michele

Thank you very much for your prompt reply. I have contacted the author and they have solved my problem.

Best,
Wenchuan