[AMBER] MMPBSA binding energy for all frames

From: Arun Kumar Somavarapu <arunks.imtech.res.in>
Date: Thu, 20 Feb 2014 16:42:56 +0530

 

Hello Sir,

I am calculating free energy of a protein ligand complex and want to see
the binding energy variation in each frame through out time scale. After
sing MMPBSA.py I am able to see only one value for Delta G binding
energy in FINAL_RESULTS_MMPBSA.dat file.

I have also checked MMPBSA_complex_pb.mdout where individual energies
are present to each trj frame, will these be further processed to get
final binding energy for each frame?

or else, if there is any other method please guide me.

Thanking you.

Regards 

-- 
Arun Kumar Somavarapu
Project Fellow,
Dr. Pawan Gupta Lab,
Protein Science and Engineering Dept,
Institute of Microbial Tecnology,
Sec 39-A, Chandigarh - 160036.
 
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Received on Thu Feb 20 2014 - 03:30:02 PST
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