Re: AMBER: solvation energy

From: David A. Case <>
Date: Sun, 28 Mar 2004 21:15:25 -0800

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
> 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

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Mon Mar 29 2004 - 06:53:00 PST
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