Tanushree Tunstall
4d686e2933
* command-line args * creating necessary dirs automagically * code cleanup, syntax errors, etc etc
9 lines
489 B
Bash
Executable file
9 lines
489 B
Bash
Executable file
PDB=$1
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OUTDIR=$2
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cd ${OUTDIR}
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pwd
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ls
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logger "Running runfoldx"
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foldx --command=BuildModel --pdb="${PDB}_Repair.pdb" --mutant-file="individual_list_${PDB}.txt" --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 --out-pdb=true --numberOfRuns=1 --output-dir=${OUTDIR}
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foldx --command=PrintNetworks --pdb="${PDB}_Repair.pdb" --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}
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foldx --command=SequenceDetail --pdb="${PDB}_Repair.pdb" --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}
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