If Molecule objects contain nonzero partial charges, these are used instead of generating new partial charges Fix bug in default periodic_forcefield_kwargs and nonperiodic_forcefield_kwarg
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
This bugfix release contains following changes: (1) Addition of monatomic ion LibraryCharges
This release adds lots of new features and improvements. Here are some of the most significant ones...
0.6.1 Updated README and minor bugfixes Fix examples in the README.md Fix GAFFTemplateGenerator.gaf...
When using the OpenEye toolkit, some molecules failed to charge with GAFF. See https://github.com/op...
This release adds opc-1.0.1.offxml, standardizing the use of the string "kilocalorie_per_mole". It a...
This is a major update with improved performance and lots of new features. Here are some of the mos...
This release provides updated support for AMBER biopolymer force fields (from AmberTools 19.9) and s...
0.3.0 This release makes several improvements and changes to public API. User feedback indicated a n...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
0.7.2 This minor release is intended to provide timely access to recent minor features and bugfixes....
This release adds built in support for the Amber14 and CHARMM36 force fields. These are modern force...
Slides for the talk at https://zenodo.org/record/4977401 (DOI: 10.5281/zenodo.4977401 ) --- A grou...
0.6.0 This release adds support for a new SMIRKS-based charge assignment method, Library Charges. Th...
0.5.1 This release contains a new notebook example,check_parameter_coverage.ipynb, which loads sets ...
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
This bugfix release contains following changes: (1) Addition of monatomic ion LibraryCharges
This release adds lots of new features and improvements. Here are some of the most significant ones...
0.6.1 Updated README and minor bugfixes Fix examples in the README.md Fix GAFFTemplateGenerator.gaf...
When using the OpenEye toolkit, some molecules failed to charge with GAFF. See https://github.com/op...
This release adds opc-1.0.1.offxml, standardizing the use of the string "kilocalorie_per_mole". It a...
This is a major update with improved performance and lots of new features. Here are some of the mos...
This release provides updated support for AMBER biopolymer force fields (from AmberTools 19.9) and s...
0.3.0 This release makes several improvements and changes to public API. User feedback indicated a n...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
0.7.2 This minor release is intended to provide timely access to recent minor features and bugfixes....
This release adds built in support for the Amber14 and CHARMM36 force fields. These are modern force...
Slides for the talk at https://zenodo.org/record/4977401 (DOI: 10.5281/zenodo.4977401 ) --- A grou...
0.6.0 This release adds support for a new SMIRKS-based charge assignment method, Library Charges. Th...
0.5.1 This release contains a new notebook example,check_parameter_coverage.ipynb, which loads sets ...
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
This bugfix release contains following changes: (1) Addition of monatomic ion LibraryCharges
This release adds lots of new features and improvements. Here are some of the most significant ones...
DOI
Add to ORKG