pysimm: A python package for simulation of molecular systems

pysimm: A python package for simulation of molecular systems

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 standardiz...

Full description

Bibliographic Details
Main Authors: Michael E. Fortunato, Coray M. Colina
Format: Article
Language:English
Published: Elsevier 2017-01-01
Series:SoftwareX
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711016300395
id doaj-b9058147cc2d42d2a94cce4d02940971
record_format Article
spelling doaj-b9058147cc2d42d2a94cce4d029409712020-11-25T01:38:40ZengElsevierSoftwareX2352-71102017-01-016712pysimm: A python package for simulation of molecular systemsMichael E. Fortunato0Coray M. Colina1Department of Chemistry, University of Florida, Gainesville, FL 32611, United StatesDepartment of Chemistry, University of Florida, Gainesville, FL 32611, United States; Department of Materials Science and Engineering and Nuclear Engineering, University of Florida, Gainesville, FL 32611, United States; Corresponding author at: Department of Chemistry, University of Florida, Gainesville, FL 32611, United States.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. Keywords: Amorphous polymers, Molecular simulation, Pythonhttp://www.sciencedirect.com/science/article/pii/S2352711016300395
collection DOAJ
language English
format Article
sources DOAJ
author Michael E. Fortunato
Coray M. Colina
spellingShingle Michael E. Fortunato
Coray M. Colina
pysimm: A python package for simulation of molecular systems
SoftwareX
author_facet Michael E. Fortunato
Coray M. Colina
author_sort Michael E. Fortunato
title pysimm: A python package for simulation of molecular systems
title_short pysimm: A python package for simulation of molecular systems
title_full pysimm: A python package for simulation of molecular systems
title_fullStr pysimm: A python package for simulation of molecular systems
title_full_unstemmed pysimm: A python package for simulation of molecular systems
title_sort pysimm: a python package for simulation of molecular systems
publisher Elsevier
series SoftwareX
issn 2352-7110
publishDate 2017-01-01
description 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. Keywords: Amorphous polymers, Molecular simulation, Python
url http://www.sciencedirect.com/science/article/pii/S2352711016300395
work_keys_str_mv AT michaelefortunato pysimmapythonpackageforsimulationofmolecularsystems
AT coraymcolina pysimmapythonpackageforsimulationofmolecularsystems
_version_ 1725052227291185152

Similar Items