Work

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

Year: 2021

Type: software-paper

Abstract: 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.

Source: SoftwareX

DOI: 10.1016/j.softx.2021.100749

Authors: Alexander G. Demidov, B. Lakshitha A. Perera, Michael E. Fortunato, Sibo Lin, Coray M. Colina

Institutions: University of Florida, Saudi Aramco (United States)

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $600

Funder: U.S. Department of Energy