AMBER: solvation energy

From: hj zou <hjzou.iris3.simm.ac.cn>
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):
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



-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Mar 28 2004 - 18:53:00 PST
Custom Search