high-throughput explicit solvation

The accurate solvation of molecules with an explicit solvent can be challenging. To make this easier, I codeveloped Autosolvate, an open-source package which allows high-throughput solvation and equilibration of organic systems. In individual steps the systems are generated, pressure-equilibrated, configurationally sampled with QM/MM, and then the clusters of center molecule + solvent shells are extracted. Documentation at https://autosolvate.readthedocs.io/.

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