Update 0.2 to “pysimm: A python package for simulation of molecular systems”

Update 0.2 to “pysimm: A python package for simulation of molecular systems”

An update to the pysimm Python molecular simulation API is presented. A major part of the update is the implementation of a new interface with CASSANDRA — a modern, versatile Monte Carlo molecular simulation program. Several significant improvements in the LAMMPS communication module that allow bett...

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Veröffentlicht in:SoftwareX 2018-01, Vol.7, p.70-73
Hauptverfasser: Demidov, Alexander G., Fortunato, Michael E., Colina, Coray M.
Format: Artikel
Sprache:eng
Schlagworte:
Amorphous polymers
Molecular dynamics simulations
Monte Carlo simulations
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Zusammenfassung:An update to the pysimm Python molecular simulation API is presented. A major part of the update is the implementation of a new interface with CASSANDRA — a modern, versatile Monte Carlo molecular simulation program. Several significant improvements in the LAMMPS communication module that allow better and more versatile simulation setup are reported as well. An example of an application implementing iterative CASSANDRA–LAMMPS interaction is illustrated.
ISSN:2352-7110
2352-7110
DOI:10.1016/j.softx.2018.02.006