Dear Amber users
I am trying to calculate the decomposition energy for ras-raf complex implemented in Tutorial A3, GBSA works and but the PBSA does not work with the following error:
Progress.log:
Running MMPBSA.MPI on 28 processors...
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
ptraj found! Using /share/apps/amber11/bin/ptraj
sander found! Using /share/apps/amber11/bin/sander for GB calculations
sander found! Using /share/apps/amber11/bin/sander for PB calculations
Preparing trajectories for simulation...
200 frames were read in and processed by ptraj for use in calculation.
Beginning GB calculations with sander...
calculating complex contribution...
calculating receptor contribution...
calculating ligand contribution...
Beginning PB calculations with sander...
calculating complex contribution...
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
close failed in file object destructor:
IOError: [Errno 9] Bad file descriptor
calculating receptor contribution...
calculating ligand contribution...
Your help in this regard would be highly appreciated.
Cheers
Maryam
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Received on Sun Oct 14 2012 - 23:30:06 PDT
