hi every bodyI tried running an MMPBSA study on a certain set of topology/trajectory
files. While keeping the input constant, using MMPBSA from AmberTools
1.5 the analysis works. Using MMPBSA.py from AmberTools 12,
mmpbsa_py_energy crashes with a CalcError:
> Running command:
$AMBERHOME/bin/MMPBSA.py -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp 1err.solvated.prmtop -cp complex.prmtop -rp receptor.prmtop -lp ligand.prmtop -y *.mdcrd
>
> Reading command-line arguments and input files...
> Loading and checking parameter files for compatibility...
> mmpbsa_py_energy found! Using /home/taghdir/program/amber/12/bin/mmpbsa_py_energy
> cpptraj found! Using /home/taghdir/program/amber/12/bin/cpptraj
mmpbsa_py_nabnmode found!Using/home/taghdir/program/amber12/bin/mmpbsa_py_nabmodeb
> Preparing trajectories for simulation...
> 100 frames were processed by cpptraj for use in calculation.
>
> Beginning PB calculations with /home/taghdirprogram//amber/12/bin/mmpbsa_py_energy
> calculating complex contribution...
>calculating ligand contribution...>calculating receptot contribution... > calculating complex contribution.........
FETAL:allocationfailed in vector()
> CalcError: /home/taghdir/program/amber/12/bin/mmpbsa_py_energy failed with prmtop complex.prmtop!
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Received on Sat Jun 04 2016 - 07:30:02 PDT
