I am getting the same error a lot when the memory on the machines I am
running on is not enough to do the calculation ..
But as Jason said, you should first sort out which version of the
program you are using ... Then, you should probably do the tutorials on
small, test systems to make sure that the program is running as you
expect it to be ... Only after that you should start dealing your your
particular system ...
Vlad
On 02/20/2014 06:29 PM, Jason Swails wrote:
> 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
>
--
Dr. Vlad Cojocaru
Max Planck Institute for Molecular Biomedicine
Department of Cell and Developmental Biology
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
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Received on Thu Feb 20 2014 - 10:00:02 PST
