AMBER Archive (2003)

Subject: IDSX0 in free energy calculations

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Fri Jan 10 2003 - 07:29:04 CST

Hello there,
I'd like to know more about the usage of idsx0 parameter. Using values like
0, -1, 1, 10, and 100 has a moderate
impact on the free energy but substantial on the enthalpy and entropy. As
I'd like to get as accurate as possible
dH and TdS terms I'm asking whta is the good practice to use, whta affects
the choice of the parameter or whether there's
some literature to deal with idsx0.

Looking forward to your replies.

Best regards,

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.