[gmx-users] Help with free energy

Justin A. Lemkul jalemkul at vt.edu
Fri May 4 22:27:57 CEST 2012

On 5/4/12 3:56 PM, Milinda Samaraweera wrote:
> 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

If the parameters do not produce observables that reflect reality (provided the 
error bars give you confidence in the value), you need a better model and thus a 
better topology.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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