AMBER Archive (2004)

Subject: AMBER: solvation energy

From: hj zou (hjzou_at_iris3.simm.ac.cn)
Date: Sun Mar 28 2004 - 11:36:31 CST

Dear amber users£¬
    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):
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
   INDI=2
      Gsol=-41.62
state2:total charge:0e
   INDI=1
      Gsol=-16.15
   INDI=2
      Gsol=-6.85
  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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