[gmx-users] Temperature coupling of water with ions

[sunita at chem.iitb.ac.in]

Dear gmx-users,

Solvent and ions when coupled together, exchange of heat with the
temperature bath takes place together (or velocities scaled for both the
groups coupled simultaneously). But when solvent and ions coupled
separately with the temperature bath, exchange of heat of the tc_groups
with bath takes place separately (velocities scaled separately).

Are the above statements correct?


I performed two test simulations where the only difference is in the
tc_grp. In one case it is sol_CL and in other it both sol and CL coupled
separately. But I am getting similar kind of temperature statistic.

Could you please suggest which one is the correct method of temperature
coupling.

Thanks for any suggestion.

With regards,
sunita