On Wed, Jan 30, 2013 at 6:47 AM, Alessandro Contini <
alessandro.contini.unimi.it> wrote:
> Dear community,
> I've recently installed amber12 (composer XE 2013.1.117) and I'm
> experiencing an error while running mmpbsa.py on a system where I've
> previously run the very same calculation with amber11.
>
> here follows the input:
>
> GB/PBSA analysis
> &general
> startframe=1, endframe=1000, interval=20, verbose=2, keep_files=0,
> strip_mask=:WAT,MG2,Na+,GTP,GDP,:1-438
> /
> &gb
> igb=2, saltcon=0.150,
> /
> &pb
> istrng=0.15, fillratio=4.0
> /
>
>
> I've launched mmpbsa.py trough the following command:
>
> /usr/local/amber12/bin/MMPBSA.py -O -i mmpbsa_py.in -o MMPBSA_PB-GB.txt
> -sp solvated_complex.top -cp complex.top -rp rec.top -lp lig.top -y
> traj.mdcrd.bz2 >& mmpbsa_py.out
>
> and this is the output:
>
> Reading command-line arguments and input files...
> Loading and checking parameter files for compatibility...
> mmpbsa_py_energy found! Using /usr/local/amber12/bin/mmpbsa_py_energy
> cpptraj found! Using /usr/local/amber12/bin/cpptraj
> Preparing trajectories for simulation...
> ValueError: invalid literal for int() with base 10: 'an'
>
This is an uncaught Python exception. I'm not sure where it's coming from.
Can you put "debug_printlevel=2" in the &general section of your input
file and run it again?
Thanks,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Jan 30 2013 - 05:00:02 PST
