Hi
I am getting following error when calculating the MMPBSA energies with
MMPBSA.py. But GBSA works fine. Error msg and input files are paste below.
Thank you in advanced.
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...
50 frames were processed by cpptraj for use in calculation.
Beginning PB calculations with /usr/local/amber12/bin/mmpbsa_py_energy
calculating complex contribution...
CalcError: /usr/local/amber12/bin/mmpbsa_py_energy failed with prmtop
../complex.prmtop!
Exiting. All files have been retained.
...................
input file
input file for running PB and GB in serial
&general
endframe=50, keep_files=2,
/
&gb
igb=2, saltcon=0.100,
/
&pb
istrng=0.100,
/
--
Chinthaka Nadun Ratnaweera
Mississippi State University
310 Presidents Circle
Starkville, MS 39762
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Received on Wed Mar 27 2013 - 09:30:02 PDT
