Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
4978368 | SoftwareX | 2017 | 6 Pages |
Abstract
In this work, we present pysimm, a python package designed to facilitate structure generation, simulation, and modification of molecular systems. pysimm provides a collection of simulation tools and smooth integration with highly optimized third party software. ion layers enable a standardized methodology to assign various force field models to molecular systems and perform simple simulations. These features have allowed pysimm to aid the rapid development of new applications specifically in the area of amorphous polymer simulations.
Related Topics
Physical Sciences and Engineering
Computer Science
Software
Authors
Michael E. Fortunato, Coray M. Colina,