Journal
SOFTWAREX
Volume 6, Issue -, Pages 7-12Publisher
ELSEVIER
DOI: 10.1016/j.softx.2016.12.002
Keywords
Amorphous polymers; Molecular simulation; Python
Categories
Funding
- National Science Foundation (NSF) [ACI-1613155]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1613155] Funding Source: National Science Foundation
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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. Abstraction 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. (C) 2016 The Authors. Published by Elsevier B.V.
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