If you use pysimm, please cite one of this:
Source repository:
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Fortunato, M. E.; Colina, C. M. pysimm, https://github.com/polysimtools/pysimm.
Main article:
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Fortunato, M. E.; Colina, C. M. “pysimm: A Python Package for Simulation of Molecular Systems.” SoftwareX, 2017, 6, 7-12.
[doi]
"Monte Carlo update" article:
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Demidov A. G.; Fortunato M. E.; Colina C. M. “Update 1.1 to «pysimm: A python package for simulation of molecular systems»”
SoftwareX, 2018, 7, 70-73.
[doi]
"CHARMM update" article:
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Demidov A. G.; Perera L. A.; Fortunato M. E.; Lin S.; Colina C. M.
“Update 1.1 to «pysimm: A python package for simulation of molecular systems»” SoftwareX, 2021, 15, 100749.
[doi]