pySIMM
pysimm is an open-source object-oriented Python package for molecular simulations. It handles data organization for particles, force field parameters, and simulation settings so you can focus on developing your simulation workflow. Create long linear polymer chains structures modeled with common atomistic force fields.
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LAMMPS Integration
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Cassandra Integration
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Support for Common Atomistic Force Fields
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Integration with dedicated software for geometry analysis
Software Application
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Documentation
Publications
Fortunato, M. E.; Colina, C. M. “pysimm: A Python Package for Simulation of Molecular Systems.” SoftwareX, 2017, 6, 7-12.
CCS Contributor(s)
Software Contributions Supported by CCS award
Software development was supported by CCS award.
Summary
an open-source object-oriented Python package for molecular simulations