Update 1.1 to "pysimm: A python package for simulation of molecular systems'', (PII: S2352711016300395)
AG Demidov and BLA Perera and ME Fortunato and SB Lin and CM Colina, SOFTWAREX, 15, 100749 (2021).
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. (C) 2021 The Author(s). Published by Elsevier B.V. All rights reserved.
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