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.
No, this is not possible.
Also note that this is physically impossible. You can not have different temperatures for tightly coupled degrees of freedom.
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?