[gmx-users] solvation free energy, electrostatic transformation

[Daniele Veclani]

OK! I got it

I created the topology with automated topology builder, and I also
optimized the
molecule in gaussian, and the charges are similar.

Are there other ways to derive the cherges?

D.V.

2015-07-27 16:30 GMT+02:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> 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
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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