| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6964844 | SoftwareX | 2018 | 4 Pages |
Abstract
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 -Â 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.
Related Topics
Physical Sciences and Engineering
Computer Science
Software
Authors
Alexander G. Demidov, Michael E. Fortunato, Coray M. Colina,