AMBER: solvation energy

From: hj zou <>
Date: Mon, 29 Mar 2004 1:36:31 +0800

Dear amber usersúČ
    I have run into a problem with solvation energy.Can anyone tell me how can I get the experimental absolute solvation energy of fatty acid such as stearic acid and oleic acid in water?I have searched a lot of articles,but no relative information was found.
    If no experimental data is available, can anyone tell me how to perform a theoretical simulation?Someone suggested a Delphi calculation.But the results don't seem reasonable.Here is the result of oleic acid(by AMBER/DELPHI):
partial charges were derived by HF/6-31G* calculation and subsequently RESP fitting.
radii were taken from amber ff99.
state1:total charge:-1e
state2:total charge:0e
  Can anyone tell me the approximate Gsol of oleic acid ? which dielectric constant should be chosed? Is AMBER/DELPHI a good choice to perform such a calculation?
  Any suggestions or hints are highly appreciated.
best regards

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Received on Sun Mar 28 2004 - 18:53:00 PST
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