[gmx-users] Help with free energy

[Milinda Samaraweera]

Hi

Im trying to calculate the hydration free energy for the molecule Aniline
And I get a free energy value about 10 kcal higher than the experimental value
What I do is I couple vdw then charges from a dummy state and add the two delta G values using the g_bar method. If you have any idea why is this so
Please send me an e-mail

thanks

 
Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA
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