On Mon, Mar 29, 2004, hj zou wrote:
> Someone suggested a Delphi calculation.But the
> results don't seem reasonable.Here is the result of oleic acid(by
> AMBER/DELPHI):
> parameter:
> partial charges were derived by HF/6-31G* calculation and subsequently RESP fitting.
> radii were taken from amber ff99.
> state1:total charge:-1e
> INDI=1
> Gsol=-88.5
This seems not unreasonable to me for a carboxylic acid. I don't know what
you mean by "radii from amber ff99"; we generally use PARSE or Bondi radii
for these sorts of electrostatic calculations.
You could look up solvation energies of simpler acids; they probably won't
be too far from oleic acid.
> state2:total charge:0e
> INDI=1
> Gsol=-16.15
Also looks qualitatively correct. You don't say anything about what sort
of absolute accuracy you are looking for.
....good luck...dac
--
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David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Mon Mar 29 2004 - 06:53:00 PST
