On 11/20/12 5:42 PM, jhon michael espinosa duran wrote:
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?
It's because you have tau_t set to -1. That tells mdrun not to control the
temperature of the protein. You've got warm solvent around a cold protein with
an unregulated temperature, so the system is rapidly transferring heat into the
protein and mdrun believes that's normal.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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