Different coupling for translation and rotation

User discussions
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1

GROMACS version: 2018.3
GROMACS modification: No

Hello Gromacs Users,

I was wondering whether it is possible to couple the transnational and rotational degrees of freedom to separate baths.
So that the rotation of the water molecules gets enhanced/attenuated without the translation being affected.

Thanks very much for your time.

Best,
Sayantan

2

No, this is not possible.

Also note that this is physically impossible. You can not have different temperatures for tightly coupled degrees of freedom.

3

Thanks for your reply Hess.

Yes this might sound impossible. However, I have seen several studies that try to mimic the effect of microwaves on a system. As microwaves affect the rotational degrees of freedom, I was wondering how it can be achieved with Gromacs.

Any thoughts on this?

Best,
Sayantan