Hi Tan, in a GB calculation there is some interaction between the solvation
part of the energy and the direct (Coulomb) terms, the full equation is
complicated and the decomposition into two terms in the output file isn't
very useful. If you add up the GBSA and EELEC terms then the combined
total ought to behave more like you expect (ie it should be more negative
when a salt bridge is formed, etc).
Dr Josh Berryman
Uni Luxembourg
On Wed, 10 Jul 2019 at 09:50, 谭畅 <tanc.sioc.ac.cn> wrote:
> Hi everyone! I just calculate the mmgbsa decomposition of my complex. And
> I got the output file including electrostatic energy. But I found there are
> something strange. For example,I found the electrostatic value of a Glu is
> positive. But when I view the interaction of the complex around this Glu I
> found no negative residue around it. Oppositely, there are several positive
> residues around it. Shouldn`t it be more stable and its value be more
> negative? Would you tell me the fundamental of the decomposition mmgbsa and
> electrostatic energy?
>
> Best wishes!
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Received on Wed Jul 10 2019 - 03:00:02 PDT
