Hi
I am trying to calculate MMPBSA calculation with the following script
set amber = $AMBERHOME/bin/MMPBSA.py
# Copy AMBER files to scratch dir
mkdir /scratch/projects/prmt/$user
mkdir /scratch/projects/prmt/$user/$jobname
cd /scratch/projects/prmt/$user/$jobname
#Write input below
cat > mmpbsa.in << EOF
#Input file for running PB
&general
verbose=2,
/
&pb
istrng=0.100,
/
EOF
# Execute MMPBSA job serial version
$amber -O -i mmpbsa.in -o FINAL_RESULTS_MMPBSA.out -sp PRMT7_WT_NH1.prmtop -cp complex.prmtop -rp receptor.prmtop -lp peptide.prmtop -y *.crd
But all the time I get an error
/projects/lsf_spool/1467401500.6634518.shell: line 55: -O: command not found
I am using ambertool15 for this calculation.
Kindly help me out to figure it out solution for this.
Thanking you,
AT
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Received on Fri Jul 01 2016 - 13:00:02 PDT
