AMBER Archive (2004)

Subject: Re: AMBER: solvation energy

From: David A. Case (case_at_scripps.edu)
Date: Sun Mar 28 2004 - 23:15:25 CST


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

-- 

================================================================== David A. Case | e-mail: case_at_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 ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu