Update 1.1 to “pysimm: A python package for simulation of molecular systems”, (PII: S2352711016300395)
oleh: Alexander G. Demidov, B. Lakshitha A. Perera, Michael E. Fortunato, Sibo Lin, Coray M. Colina
| Format: | Article |
|---|---|
| Diterbitkan: | Elsevier 2021-07-01 |
Deskripsi
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.