Hi!
Thanks. I will check it out.
Regards
Abhilash
On Wed, Sep 23, 2015 at 11:02 AM, Hai Nguyen <nhai.qn.gmail.com> wrote:
> On Wed, Sep 23, 2015 at 1:14 AM, Abhilash J <md.scfbio.gmail.com> wrote:
>
> > Hi!
> >
> > I have done MMGBSA and MMPBSA calculations using AMBER.
> > I am interested in understanding implementation of MMGBSA in AMBER
> > package.
> > From where can i get information regarding this like any published
> > paper
>
>
> The 1st place you should look is amber15 manual:
> http://ambermd.org/doc12/Amber15.pdf
>
> check "The Generalized Born/Surface Area Mode" chapter. There are lots of
> papers there.
>
>
> > or code that i can read to gain the insight in the working of GB
> > calculations in AMBER.
> >
> >
> You can check GB code in $AMBERHOME/AmberTools/src/sander/egb.F90
>
> For mmpbsa interface (Python), you can check its implementation
> in AmberTools/src/mmpbsa_py/ folder.
>
> Hope this help
>
> Hai
>
>
> >
> >
> > Regards
> >
> > Abhilash
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Tue Sep 22 2015 - 23:30:04 PDT
