Hi,
I assume you mean you want to calculate Complex-(Receptor+Ligand) for
each frame/snapshot in your trajectory. The script does not do this function
automatically without changing the code. I would suggest possibly specifying
in the &general input section "*keep_files=1"* or 2 (if you want) and write
a simple script that will parse through the mdout files and calculate the
binding free energy for each snapshot.
On Fri, Mar 25, 2011 at 10:18 AM, Wei Huang <whuang.cct.lsu.edu> wrote:
> Dear Amber Users,
>
> I am going through the tutorials using MMPBSA.py to calculate binding free
> energy. I wonder how I can extract binding free energy for each snapshot
> using this module. Is there any script available to do this?
>
> Thanks,
> Wei
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--
T. Dwight McGee Jr.
Quantum Theory Project
University of Florida
Graduate Student
dwight.mcgee.gmail.com
"Problems cannot be solved at the same level of awareness that created
them."
Albert Einstein
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Received on Fri Mar 25 2011 - 08:00:02 PDT
