[gmx-users] Representative structure of a long simulation

[David van der Spoel]

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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