pysimm: A python package for simulation of molecular systems | Zendy

Michael Fortunato | Zendy; Coray M. Colina | Zendy

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pysimm: A python package for simulation of molecular systems

Author(s) -

Michael Fortunato,

Coray M. Colina

Publication year - 2016

Publication title -

softwarex

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.528

H-Index - 21

ISSN - 2352-7110

DOI - 10.1016/j.softx.2016.12.002

Subject(s) - python (programming language) , computer science , computational science , software , abstraction , molecular dynamics , software package , software engineering , programming language , computer architecture , chemistry , philosophy , computational chemistry , epistemology

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

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