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
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
