A Smooth, Flexible, Nonspherical Boundary Potential for QM/MM Applications in Multicomponent Solvents
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Simulation inputs, outputs, and analysis files for the data discussed in the article A Smooth, Flexible, Nonspherical Boundary Potential for QM/MM Applications in Multicomponent Solvents by Timothy J. Giese, Solen Ekesan, Erika McCarthy, Jose Luis Guerra, Benoit Roux, and Darrin M. York. Download the file, unpack it with tar -xzf RefData.tar.gz, then change directory to ./RefData/. You can recreate the figures using the analysis scripts in the ./bin/ directory. For example, bash ./bin/MakeFig4.sh.
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Zenodo创建时间：
2026-11-03
