[gmx-users] solvation free energy, electrostatic transformation

[Justin Lemkul]

On 7/27/15 10:28 AM, Daniele Veclani wrote:
> Yes I have a experimental value.
>
> DGexp=1.99 kcal/mol
> DGcalc.=-14.36 kcal/mol
>
> But if I stop the VdW transformation, i get:
> DGonlyVdW= 2.38 and this value is in line with other data found in the
> literature.
>

That's only part of the transformation.  Despite the fact that it looks pretty, 
it's not the solvation free energy.  Your topology is such that the 
electrostatic interactions are way to favorable.  You need better parameters 
(charges).

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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