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iRASPA / RASPA3

This software is a general purpose classical simulation package.
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Molecule Struct Reference #13

Closed Liyi-SE closed 3 months ago

Liyi-SE commented 4 months ago

Hi, can you give a few more examples of writing molecules in addition to the examples given for CO2, Nitrogen, etc.? For example propane, n-butane? Thank you!

dubbelda commented 3 months ago

Flexible molecules are not yet supported.