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Commit 67ffc26

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mlund
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Update calvados run script to lower resolution
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scripts/calvados3.sh

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -3,13 +3,13 @@
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example=$(basename "$0" .sh)
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cd examples/${example}
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RUST_LOG="Info" cargo run --release \
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RUST_LOG="Debug" cargo run --release \
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-- scan \
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-1 4lzt.xyz \
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-2 4lzt.xyz \
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--rmin 24 --rmax 80 --dr 0.5 \
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--top topology.yaml \
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--resolution 0.5 \
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--resolution 0.7 \
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--cutoff 1000 \
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--molarity 0.05 \
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--temperature 298.15

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