Thanks for your replication. So the most useful term of decomposition MMGBSA is TOTAL term or the sum of Electrostatic term and Polar Solvation? Actually I want to know the effect of Charged residues on interaction between my complex. If there are any better methods please tell me.
Best wishes!
> -----原始邮件-----
> 发件人: "Josh Berryman" <the.real.josh.berryman.gmail.com>
> 发送时间: 2019-07-10 17:38:04 (星期三)
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] electrostatic energy of mmgbsa decomposition
>
> 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!
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jul 10 2019 - 04:30:03 PDT
