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Update cheatsheets
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tldr/linux/mopac
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21
tldr/linux/mopac
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---
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syntax: markdown
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tags: [tldr, linux]
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source: https://github.com/tldr-pages/tldr.git
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---
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# mopac
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> MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.
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> More information: <https://github.com/openmopac/mopac>.
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- Perform calculations according to an input file (`.mop`, `.dat`, and `.arc`):
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`mopac {{path/to/input_file}}`
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- Minimal working example with HF that writes to the current directory and streams the output file:
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`touch test.out; echo "PM7
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#comment
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H 0.95506 0.05781 -0.03133
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F 1.89426 0.05781 -0.03133" > test.mop; mopac test.mop & tail -f test.out`
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@@ -28,6 +28,10 @@ source: https://github.com/tldr-pages/tldr.git
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`sort --field-separator={{:}} --key={{3n}} {{/etc/passwd}}`
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- As above, but when items in the 3rd field are equal, sort by the 4th field by numbers with exponents:
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`sort -t {{:}} -k {{3,3n}} -k {{4,4g}} {{/etc/passwd}}`
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- Sort a file preserving only unique lines:
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`sort --unique {{path/to/file}}`
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@@ -35,7 +39,3 @@ source: https://github.com/tldr-pages/tldr.git
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- Sort a file, printing the output to the specified output file (can be used to sort a file in-place):
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`sort --output={{path/to/file}} {{path/to/file}}`
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- Sort numbers with exponents:
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`sort --general-numeric-sort {{path/to/file}}`
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