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doi: 10.5281/zenodo.5048366 , 10.5281/zenodo.4741161 , 10.5281/zenodo.6229092 , 10.5281/zenodo.5483776 , 10.5281/zenodo.3483144 , 10.5281/zenodo.3519351 , 10.5281/zenodo.4891305 , 10.5281/zenodo.4317918 , 10.5281/zenodo.4652673 , 10.5281/zenodo.4822888 , 10.5281/zenodo.5708779 , 10.5281/zenodo.3747713 , 10.5281/zenodo.3555356 , 10.5281/zenodo.3900577 , 10.5281/zenodo.3497463 , 10.5281/zenodo.5199469 , 10.5281/zenodo.3233054 , 10.5281/zenodo.3890427
doi: 10.5281/zenodo.5048366 , 10.5281/zenodo.4741161 , 10.5281/zenodo.6229092 , 10.5281/zenodo.5483776 , 10.5281/zenodo.3483144 , 10.5281/zenodo.3519351 , 10.5281/zenodo.4891305 , 10.5281/zenodo.4317918 , 10.5281/zenodo.4652673 , 10.5281/zenodo.4822888 , 10.5281/zenodo.5708779 , 10.5281/zenodo.3747713 , 10.5281/zenodo.3555356 , 10.5281/zenodo.3900577 , 10.5281/zenodo.3497463 , 10.5281/zenodo.5199469 , 10.5281/zenodo.3233054 , 10.5281/zenodo.3890427
Foyer 0.9.2 Bug fixes This is a patch release for the issue related to the combining rule used to calculate 1-4 nonbonded interactions (#435) Currently, the 1-4 nonbonded calculations are calculated using the Lorentz Berthelot combining rule (https://en.wikipedia.org/wiki/Combining_rules#Lorentz-Berthelot_rules), and the parameters are not updated when forcefield.combining_rule is updated. This release adds a patch to recalculate sigma when forcefield.combining_rule is updated to "geometric" (#433) NOTE - This applies to all instances of parametrizing with foyer, all mixing rules were calculated using Lorentz-Berthelot, even when geometric was specified Include detailed tests for forcefield metadata (#435) Features Include combination_rule as top-level metadata in forcefield XMLs (#433) Update references and SMARTS strings for ester groups in oplsaa.xml, refer to CHANGELOG for list of affected atomtypes (#429) Maintenance Explicitly list default cloud-based pre-commit options in .pre-commit-config.yaml (#425) Increase performance for unit testing gmso integration (#437)
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