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AMBER Archive (2003)Subject: RESP charge derivation
From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Dear AMBER commmunity,
1) Do I need to minimize the structure (or hydrogens?) What level of theory?
2)As James Caldwell wrote:
Is the tight convergence crucial (or better)? How much?
>>>>>iop(6/42=6) calculate 6 points per unit area for the ESP, default is 1
Is this iop necessary? I hadn't seen this before........
Is multiple-conformation charge-fitting recommended? (generally or for my
Thanks for your answers.
All the best,
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
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