AMBER Archive (2003)

Subject: question about temperature

From: Lishan Yao (yaolisha_at_pilot.msu.edu)
Date: Mon Feb 03 2003 - 11:02:13 CST

 Hi:
    From AMBER manual, I find that sander uses the same temperature coupling
constant
for solvent and solute. My question is "Does sander count the temperature
of solvent and solute separately, then scale both temperatures to target
temperature by using the same coupling constant or sander just count the
temperature of the whole system then scale the temperature to target
temperature by using the same coupling constant for solvent and solute?"
Thanks.

Sincerely
Lishan Yao