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Update command examples in README.md
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README.md

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@@ -194,15 +194,15 @@ mdmain aldol_rxn_PT.xyz -xtb GFN2-xTB -temp 298 -traj 1 -time 100000
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For orientation search
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```
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python orientation_search.py aldol_rxn.xyz -part 1-4 -ma 95 1 5 50 3 11 -nsample 5 -xtb GFN2-xTB
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python orientation_search.py aldol_rxn.xyz -part 1-4 -ma 95 1 5 50 3 11 -nsample 5 -xtb GFN2-xTB -opt rsirfo_block_fsb -modelhess
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```
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For conformation search
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```
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python conformation_search.py s8_for_confomation_search_test.xyz -xtb GFN2-xTB -ns 2000
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```
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For relaxed scan (Similar to functions implemented in Gaussian)
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```
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python relaxed_scan.py SN2.xyz -nsample 8 -scan bond 1,2 1.3,2.6 -elec -1 -spin 0 -os GFN0-xTB -opt crsirfo_block_fsb -modelhess
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python relaxed_scan.py SN2.xyz -nsample 8 -scan bond 1,2 1.3,2.6 -elec -1 -spin 0 -xtb GFN2-xTB -opt crsirfo_block_fsb -modelhess
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```
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## Options
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(optmain.py)

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