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euhruska committed Jan 12, 2022
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Expand Up @@ -13,7 +13,7 @@ Welcome to AutoSolvate's documentation!
Description
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This package enables automated initial structure generation for explicitly solvate systems. This includes input file preparation. Additionally automated QM/MM trajectory generation is supported for the explicitly solvated systems. These features empower the user to rapidly generate large computational data sets.
This `open-source package <https://github.com/Liu-group/AutoSolvate/>`_ enables automated initial structure generation for explicitly solvate systems. This includes input file preparation. Additionally automated QM/MM trajectory generation is supported for the explicitly solvated systems. These features empower the user to rapidly generate large computational data sets.

AutoSolvate can be run in three ways:

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