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Update runall.sh #1

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6 changes: 3 additions & 3 deletions nudt7a/1203/runall.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,6 @@ for i in {1..20}
do
ni=$((i+1))
python3 03_md.py md/md${i}.chk md/md${ni}.chk md/md${ni}.csv md/md${ni}.pdb
python3 04_smd.py 300 md/md${ni}.chk smd/out_300_{ni}.csv smd/out_300_{ni}.dat smd/out_300_{ni}.pdb smd/out_300_{ni}.dcd
python3 04_smd.py 325 md/md${ni}.chk smd/out_300_{ni}.csv smd/out_300_{ni}.dat smd/out_300_{ni}.pdb smd/out_300_{ni}.dcd
done
python3 04_smd.py 300 md/md${ni}.chk smd/out_300_${ni}.csv smd/out_300_${ni}.dat smd/out_300_${ni}.pdb smd/out_300_${ni}.dcd
python3 04_smd.py 325 md/md${ni}.chk smd/out_325_${ni}.csv smd/out_325_${ni}.dat smd/out_325_${ni}.pdb smd/out_325_${ni}.dcd
done