[gmx-users] Representative structure of a long simulation

David van der Spoel spoel at xray.bmc.uu.se
Tue Apr 30 03:34:00 CEST 2002

On Mon, 29 Apr 2002, Marc Baaden wrote:

>- Nobody considered an energy criterium as discrimination possibility
> (although Y. U. Sasidhar mentioned that the most populated conformation
>  should be representative).
Assuming your sampling is good, the most populated conformation represents 
the free energy minimum, which may or may not be the energy minimum.

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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