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