Add kinetic energy (or force) to a small molecule

[ehsan]

GROMACS version: 2020.2
GROMACS modification: No

Dear GROMACS users,

I want to add kinetic energy (or force) to a small molecule in a certain direction. A graphical representation can be found below.
Is there any built-in tool to do so?

Kind regards,

Ehsan

P.S. In the paper that I got the figure from it (https://doi.org/10.1039/C8CP05436C) they used Materials Studio and add kinetic energy to the small molecules to “exfoliate” the graphene sheets. So I want to reproduce their results.

[alevilla]

Hi,
you can look at the following option in mdp file http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html#non-equilibrium-mda
Maybe there is something fitting to your case.
Best regards
Alessandra