On Thu, 2014-02-20 at 22:25 +0530, Arun Kumar Somavarapu wrote:
>
> yes Sir, the -eo option is present in AmberTools 13 and i was using
> Amber 11 and AmberTools 12 where -eo option is not present.
>
> later on i tried MMPBSA.py in AmberTools 13 with command like
>
> MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp
> ../complex-solv.prmtop -cp ../complex-gas.prmtop -rp
> ../receptor-gas.prmtop -lp ../ligand-gas.prmtop -y ../prod1.mdcrd.gz -eo
> energyout
>
> this time it is exiting with an error as fallows
>
> Loading and checking parameter files for compatibility...
> mmpbsa_py_energy found! Using /home/braf/md/amber11/bin/mmpbsa_py_energy
> cpptraj found! Using /home/braf/md/amber11/bin/cpptraj
> Preparing trajectories for simulation...
> 50 frames were processed by cpptraj for use in calculation.
You say you're using AmberTools 13, yet it appears that you are using
Amber 11 (and AmberTools 1.5).
Please see this wiki page for details about running new versions of
AmberTools with old versions of Amber:
http://jswails.wikidot.com/installing-ambertools-13-and-older-amber
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Feb 20 2014 - 09:30:03 PST
