Hi All,
I am trying to do alanine scanning.
*%%%%%%%%%input parameters*
&general
startframe= 1, endframe=100, interval=1, verbose=1,
strip_mask=:WAT:Cl-:Na+
entropy=0,
/
&gb
igb=5, saltcon=0.1,
/
#&pb
# istrng=0.100, exdi=80, indi=1.0,
# inp=2, cavity_surften=0.0378, cavity_offset=-0.5692,
# fillratio=4, scale=2.0,
# linit=1000,
# prbrad=1.4,
# radiopt=1,
#/
&alanine_scanning
mutant_only=1,
/
*%%%%%%%%input_script*
MMPBSA.py -O -i test_alascan.in -o test_alascan.out -sp complex-wat.top
-cp complex.top -rp receptor.top -lp ligand.top -y last100snapshots.mdcrd
-mc complex_mutantD.top -ml ligand_mutantD.top
*%%%%%%%%%%The error message*
Reading command-line arguments and input files...
Loading and checking parameter files for compatibility...
mmpbsa_py_energy found! Using /usr/soft/temp/amber12/bin/mmpbsa_py_energy
cpptraj found! Using /usr/soft/temp/amber12/bin/cpptraj
Preparing trajectories for simulation...
Mutating trajectories...
AttributeError: 'amberParm' object has no attribute 'name'
Exiting. All files have been retained.
Please help me out.
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Received on Thu Dec 27 2012 - 04:30:03 PST
