[gmx-users] how to couple a organic molecule in water

[xiao]

Dear gromacs users,


I am doing a simulation of an organic molecule in water solution. The organic molecule has 137 atoms (including hydrogen atoms). I have no idea on how to do temperature coupling. I made two temperature groups, one is water, and the other is the organic molecule. I do not  know whether it is reasonable. Another way is to  couple the organic molecule with the water molecules.  Which way is better?
Any information on that is appreciated.


Best regards
Fugui