Documentation outlines a Python API for automating molecular structure generation and running simulations, suggesting efficiency improvements.
This is the documentation for Shapespyer package which provides a Python API library and scripts for (1) automating generation of complex multicoponent soft-matter and biomolecular structures and (2) highly parallel simulation workflows to facilitate preparation and running atomistic and/or coarse-grain molecular simulations of the auot-generated molecular systems. The package also includes tools for post-simulation analyses.
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Brukhno et al. (2026) studied this question.
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