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.

  • LAMMPS Integration

  • Cassandra Integration

  • Support for Common Atomistic Force Fields

  • Integration with dedicated software for geometry analysis

Software Application

Publications

Fortunato, M. E.; Colina, C. M. “pysimm: A Python Package for Simulation of Molecular Systems.” SoftwareX, 2017, 6, 7-12.

Software Contributions Supported by CCS award

Software development was supported by CCS award.

Summary

an open-source object-oriented Python package for molecular simulations

Last Software Update

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