On Mon, Oct 21, 2013 at 11:15 PM, Uday Midya <umidya.iitkgp.gmail.com>wrote:
> 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.
>
ante-MMPBSA.py will not work with chamber topology files (I'm not sure if
the manual states this, but I will add it if it's not there).
After following Bill's advice, if you are still having issues you need to
provide exact commands and error messages. Just saying "it failed" does
not help.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Oct 22 2013 - 05:00:04 PDT
