AMBER Archive (2003)

Subject: Re: question about MM-PBSA?

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Tue Apr 22 2003 - 01:50:42 CDT

Dear Lishan,
the first column is T(otal),S(idechain) and B(ackbone), then comes residue
number, INT, VDW, ELE, GB, and SAS.

> TDC 1 -442.789 -2.940 168.946 -37.666 278.644
> SDC 1 -442.789 -2.940 168.946 -37.666 278.644
> BDC 1 0.000 0.000 0.000 0.000 0.000
> What are they?
> Thanks.
>
> Lishan
>

Note: The last term is not energy! You must use the equation E(SAS) = beta*
SAS + gamma to get it.

Hope this helps,

Martin

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Martin Lepsik, PhD student            Phone:  +420/2/20183-540, Fax:
+420/2/20183-292
Dept. of Theor Chem & Center for Complex molecular Systems and Biomolecules
Institute of Organic Chemistry and Biochemistry (IOCB)
Flemingovo nam 2,
Czech Academy of Sciences,
166 10, Prague 6,
Czech Rep.
URL: www.uochb.cas.cz/~teochem