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T opo MS : Comprehensive topological exploration for molecular and condensed‐matter systems
Author(s) -
Bhatia Harsh,
Gyulassy Attila G.,
Lordi Vincenzo,
Pask John E.,
Pascucci Valerio,
Bremer PeerTimo
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25181
Subject(s) - computer science , topology (electrical circuits) , computation , molecular graph , scalability , computational science , graph , physics , theoretical computer science , algorithm , mathematics , combinatorics , database
We introduce T opo MS , a computational tool enabling detailed topological analysis of molecular and condensed‐matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared‐memory parallel approach, T opo MS provides scalable, numerically robust, and topologically consistent analysis. T opo MS can be used as a command‐line tool or with a GUI (graphical user interface), where the latter also enables an interactive exploration of the molecular graph. This paper presents algorithmic details of T opo MS and compares it with state‐of‐the‐art tools: Bader charge analysis v1.0 (Arnaldsson et al., 01/11/17) and molecular graph extraction using Critic2 (Otero‐de‐la‐Roza et al., Comput. Phys. Commun. 2014, 185, 1007). T opo MS not only combines the functionality of these individual codes but also demonstrates up to 4× performance gain on a standard laptop, faster convergence to fine‐grid solution, robustness against lattice bias, and topological consistency. T opo MS is released publicly under BSD License. © 2018 Wiley Periodicals, Inc.