Tanushree Tunstall
973a1a33da
* command-line args * creating necessary dirs automagically * code cleanup, syntax errors, etc etc
9 lines
342 B
Bash
Executable file
9 lines
342 B
Bash
Executable file
INDIR=$1
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PDB=$2
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OUTDIR=$3
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logger "Running repairPDB"
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#foldx --command=RepairPDB --pdb="${PDB}.pdb" --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 outPDB=true --output-dir=${OUTDIR}
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foldx --command=RepairPDB --pdb-dir=${INDIR} --pdb=${PDB} --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 outPDB=true --output-dir=${OUTDIR}
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