Hi all,
I met a problem while runnin MMPBSA, even trying to run the tutorial examples.
The error message are as followed.
Can anyone give me some advice about how to solve this problem.
Thanks.
MMPBSA -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.dat -sp ras-raf_solvated.prmtop -cp ras-raf.prmtop -rp ras.prmtop -lp raf.prmtop -y *.mdcrd
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
ptraj found! Using /shared/build/amber11/bin/ptraj
mmpbsa_py_energy found! Using /shared/build/amber11/bin/mmpbsa_py_energy for GB calculations
mmpbsa_py_energy found! Using /shared/build/amber11/bin/mmpbsa_py_energy for PB calculations
Preparing trajectories for simulation...
sh: line 1: 24583 Floating point exception/shared/build/amber11/bin/ptraj ras-raf.prmtop _MMPBSA_complexinpcrd.in > _MMPBSA_ptraj4.out 2>&1
sh: line 1: 24589 Floating point exception/shared/build/amber11/bin/ptraj ras.prmtop _MMPBSA_receptorinpcrd.in > _MMPBSA_ptraj5.out 2>&1
sh: line 1: 24591 Floating point exception/shared/build/amber11/bin/ptraj raf.prmtop _MMPBSA_ligandinpcrd.in > _MMPBSA_ptraj6.out 2>&1
2 frames were read in and processed by ptraj for use in calculation.
Beginning GB calculations with mmpbsa_py_energy...
calculating complex contribution...
getpdb: can't open file _MMPBSA_complex.pdb
Error: mmpbsa_py_energy error during GB calculations!
NOTE: All files have been retained for debugging purposes. Type MMPBSA.py --clean to erase these files.
Angela
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Received on Wed Jun 20 2012 - 09:30:04 PDT
