Author Topic: mol file  (Read 110 times)

Nourissa

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mol file
« on: October 13, 2022, 12:51:04 PM »
How can I use a .mol file in RASPA. The mol file has all atoms and charges can I use it instead of cif and pseudo atoms or it has a specific way to be added. Also what is the command to read the .mol file in simulation input

David Dubbeldam

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Re: mol file
« Reply #1 on: November 22, 2022, 10:12:01 AM »
You can use for example 'openbabel' to convert between formats.