tanu/LSHTM_analysis
1
0
Fork 0
Code Issues Pull requests Releases Wiki Activity

test2 bugfixes

Browse source
This commit is contained in:
Tanushree Tunstall 2021-02-08 15:24:22 +00:00
parent 7a9b16255a
commit 1f8cfc2403
13 changed files with 851 additions and 69 deletions
Download patch file Download diff file Expand all files Collapse all files

9
foldx/test2/runcomplex.sh Executable file
View file

@ -0,0 +1,9 @@
PDB=$1
A=$2
B=$3
OUTDIR=$4
cd ${OUTDIR}
logger "Running runcomplex"
foldx --command=AnalyseComplex --pdb="${PDB}_Repair.pdb" --analyseComplexChains=${A},${B} --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}
cp ${OUTDIR}/Summary_${PDB}_Repair_AC.fxout ${OUTDIR}/Summary_${PDB}_Repair_AC.txt
#sed -i .bak -e 1,8d ${OUTDIR}/Summary_${PDB}_Repair_AC.txt