[gmx-users] T-coupling/freeze groups

David van der Spoel spoel at xray.bmc.uu.se
Wed Apr 17 22:05:22 CEST 2002

On Wed, 17 Apr 2002, Rainer Boeckmann wrote:

So then the question is: should the enrgy be conserved if one freezes 
atoms? Some considerations:

- Physically, freezing is similar to giving the particles infinite mass
- Is the force the derivative of the energy if we freeze particle?
- Is the kinetic energy correct? We have zero velocities but infinite
- Do you have separate T-coupling group for the non-frozen atoms?

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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