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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Received on Tue Sep 22 2015 - 23:00:03 PDT
