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mol file

Started by Nourissa, October 13, 2022, 12:51:04 PM

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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

You can use for example 'openbabel' to convert between formats.