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update readme
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README.md

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@@ -10,8 +10,8 @@ conda activate CLIPS
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bash run_n.sh
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bash run_n.sh -c LI -a TFSI -f EC -n 2 -T 313 -P LI -N S1 -S C4
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```
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- Select some input parameters in run_n.sh or
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- optional command line args:
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- Select some input parameters in run_n.sh
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- or use optional command line args:
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- c) cation (LI or NA)
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a) anion (TF or TFSI or BLB)
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f) solvent (EC or SOL) (SOL stands for water)

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