Shapespyer Documentation

20260 citationsJournal Articlegreen Open Access

Authors

Andrey V. Brukhno · UK Research and Innovation

Michael A. Seaton · UK Research and Innovation

Valeria Losasso · UK Research and Innovation

Mariam Demir · UK Research and Innovation

Saul J. Beck · UK Research and Innovation

Ales Kutsepau · ESI - Post Graduate Institute of Medical Science and Research

John A. Purton

Abstract

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.

Topics & Keywords

Protein Structure and Dynamics Advanced Physical and Chemical Molecular Interactions Supramolecular Chemistry and Complexes

Publication Details

Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.19074587

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Shapespyer Documentation

Authors

Abstract

Topics & Keywords

Publication Details