Did you compare the structures obtained with both methods ?
You mentioned that the GBSA energies are slightly different. What about
the rest of the energies ? If the final structures are different, then
total energy 'could' be different and all energy types also.
Adrian
On 11/12/11 10:20 AM, Anglea A. wrote:
> Hi All
> I run MD simulation of protein-ligand complex for 1ns. The system was initially equilibrated and minimized using CG and SD method.
> The calculation was re-done using the same conditions, except the system was minimized this time using TNCG method.
> The difference between the calculated GBSA energies for the two calculations was around 0.8 kcal/mol.
> Is that normal? and what the scientific reason behind it?
> Cheers
>
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--
Dr. Adrian E. Roitberg
Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
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Received on Sat Nov 12 2011 - 08:00:03 PST
