[gmx-users] About Temperature coupling and Energy Transfer....

[jhon michael espinosa duran]

Hi all.

I am trying to simulate a protein initially at 0K
in water at 310K. I couple the water to 310K with
tc=0.5 and the Protein is decouple tc=-1.

The idea is analyze how is the transfer of energy from the
water to the protein.

The interesting thing is that after 200ps the temperature of the  
water is constant (obviously) at 310K and the temperature of the protein
goes up 628K!!!!!!

I test the same system for different water temperatures 100K, 150K and 200K
and the protein temperature always goes up 400K, 475K and 525K, respectively

Can some one give an explanation?

Thanks 

John Michael Espinosa-Duran
PhD Student in Chemical Physics
Indiana University