Have you recently updated AmberTools 13 with the most recent bug fixes? In
particular, update 18 for AmberTools 13 deals with parsing chamber prmtop
files using MMPBSA.py. This might fix your problem.
-Bill
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.
>
> Thanks
>
> --
> Uday Sankar Midya
> IIT Kharagpur
> West Bengal
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Post-doc
University of Richmond
417-549-0952
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 21 2013 - 20:30:03 PDT
