[gmx-users] Help with free energy

[Justin A. Lemkul]

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

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================