[AMBER] MMPBSA problem with CHAMBER generated topology file

From: Uday Midya <umidya.iitkgp.gmail.com>
Date: Tue, 22 Oct 2013 08:45:06 +0530

Hi
I am trying to calculate the free energy of binding of a complex using
MMPBSA.py.MPI.
I have used the CHARMM force field, and prmtop files were generated with
CAMBER.
The the program runs for solvated complex and the "dry" complex, but it
does not runs with additional receptor and ligand. I also tried to generate
the prmtop of the "dry" complex, receptor and ligand from the solvated
complex using ante-MMPBSA, but it failed. Both the modules work for the
tleap generated prmtop files. Can any one help me out from this problem.

Thanks 

-- 
Uday Sankar Midya
IIT Kharagpur
West Bengal
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Received on Mon Oct 21 2013 - 20:30:03 PDT
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