[gmx-users] T-coupling: System vs. Protein Sol?
ikass at cc.huji.ac.il
Wed Feb 15 20:39:42 CET 2006
On Wednesday 15 February 2006 21:12, David Mathog wrote:
> There are various predefined groups which may be specified in the
> tc-grps parameter file field. The gmxdemo and speptide demos use
> "Protein Sol" and the other demos use "System".
> This is so not my field, but the members of the Protein and Sol
> groups are in intimate contact with each other so in the real world
> all of those elements would be in thermal equilibrium with each other.
> Why then use separate couplings to represent a protein system
> in Gromacs?
The "heat transfer" in MD is much slower then in the real word.
I think that I have allready saw a discussion regrading this in the mailing
> David Mathog
> mathog at caltech.edu
> Manager, Sequence Analysis Facility, Biology Division, Caltech
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