[gmx-users] T-coupling of water and ion

[zouj01 at mails.tsinghua.edu.cn]

Hi all,

I post this question to the list several days ago. but do not receive any response
by now. Therefore let me put it again.

I am interested in how to set the T-coupling group.

for system containing Protein(or nucleic acid), water, and ions(eg. Na), many
people do T-coupling seperately with water and ion, ie. Protein SOL ION.

While others put water and ion in one tc_group, ie. Protein SOL_ION.

What's the difference between these two tc_grps selections?
Do they influence much the simulation results?
Does the latter save some simulation time?

If I only care the behavior of the biomolecule, could I use the latter for my
tc_group setting?


Thank you very much for your comment.



Regards,

Jian Zou