[gmx-users] solvation free energy, electrostatic transformation
danieleveclani at gmail.com
Mon Jul 27 16:35:08 CEST 2015
OK! I got it
I created the topology with automated topology builder, and I also
molecule in gaussian, and the charges are similar.
Are there other ways to derive the cherges?
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
> 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 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
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