Autosolvate :: Anaconda.org

LiuGroupEmory / packages / autosolvate 0.1.3

0

Automated workflow for explicit solvent quantum chemistry calculation

License: BSD-3-Clause
Home: https://github.com/Liu-group/AutoSolvate
Development: https://github.com/Liu-group/AutoSolvate
Documentation: https://autosolvate.readthedocs.io/en/latest/
27 total downloads
Last upload: 5 months and 20 days ago

Installers

conda install

linux-64 v0.1.3
osx-64 v0.1.3
win-64 v0.1.3

To install this package with conda run:


    conda install -c liugroupemory autosolvate

Description

Automatically generate microsolvated molecule configurations ready for quantum chemistry calculation

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