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test2 bugfixes

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This commit is contained in:
Tanushree Tunstall 2021-02-08 15:24:22 +00:00
parent 4d03a43c4a
commit a67156bc87
13 changed files with 851 additions and 69 deletions
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9
foldx/test2/runfoldx.sh Executable file
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@ -0,0 +1,9 @@
PDB=$1
OUTDIR=$2
cd ${OUTDIR}
pwd
ls -l
logger "Running runfoldx"
foldx --command=BuildModel --pdb="${PDB}_Repair.pdb" --mutant-file="individual_list_${PDB}.txt" --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 --out-pdb=true --numberOfRuns=1 --output-dir=.
foldx --command=PrintNetworks --pdb="${PDB}_Repair.pdb" --water=PREDICT --vdwDesign=1 --output-dir=.
foldx --command=SequenceDetail --pdb="${PDB}_Repair.pdb" --water=PREDICT --vdwDesign=1 --output-dir=.