Hi,
I think it is better for you to compare free energy.
Wei Chen
ÒýÓÃ Kara Di Giorgio <kdigiorgio.sbcglobal.net>:
> I'm trying to compare md runs of several drugs bound to a short DNA
> strand. In terms of comparing energies, which is best to use ETOT,
> EPTOT or some other parameter? The drugs generally differ by a
> methylene group.
>
> Thank you,
>
> Kara Di Giorgio
> University of the Pacific
>
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Received on Wed Aug 17 2005 - 23:53:00 PDT
