Update 1.1 to “pysimm: A python package for simulation of molecular systems”, (PII: S2352711016300395)

Update 1.1 to “pysimm: A python package for simulation of molecular systems”, (PII: S2352711016300395)

This update of the pysimm application programming interface, pysimm 1.1, provides both infrastructural as well as functional updates. Moreover, improvements to the random walk application that allow it to construct polymers with controlled tacticity are highlighted. Additions to the forcefield modul...

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Bibliographic Details
Main Authors: Alexander G. Demidov, B. Lakshitha A. Perera, Michael E. Fortunato, Sibo Lin, Coray M. Colina
Format: Article
Language:English
Published: Elsevier 2021-07-01
Series:SoftwareX
Subjects:
Molecular simulations
Polymer models
Pysimm
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711021000777
Description
Summary:This update of the pysimm application programming interface, pysimm 1.1, provides both infrastructural as well as functional updates. Moreover, improvements to the random walk application that allow it to construct polymers with controlled tacticity are highlighted. Additions to the forcefield module include an update to enable working with the family of CHARMM forcefields and automated typing with the CHARMM generalized forcefield (CGenFF). Finally, new detailed examples demonstrating new features are also provided.
ISSN:2352-7110

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