When using the OpenEye toolkit, some molecules failed to charge with GAFF. See https://github.com/openforcefield/openforcefield/issues/492 Removed most perses_jacs_systems, updating the remaining ones with inputs used in AMBER-TI publication, https://pubs.acs.org/doi/10.1021/acs.jcim.9b00105 Fix a bug where some molecules with pyramidal atoms would cause exceptions when read from cach
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
0.4.1 This update fixes several toolkit bugs that have been reported by the community. Details of th...
0.7.1 This is the first of our patch releases on our new planned monthly release schedule. Detailed ...
0.6.1 Updated README and minor bugfixes Fix examples in the README.md Fix GAFFTemplateGenerator.gaf...
If Molecule objects contain nonzero partial charges, these are used instead of generating new partia...
0.10.4 Bugfix release Critical bugfixes PR #1242: Fixess Issue #837. If OpenEye Toolkits are availa...
0.10.3 Major bugfix release This release fixes a bug where using Sage to parameterize a topology con...
This is an initial release with the v0.0.1-alpha.1 pre-production GNN model for assigning AM1-BCC-li...
0.6.0 This release adds support for a new SMIRKS-based charge assignment method, Library Charges. Th...
This is an initial release with the v0.0.1-alpha.1 pre-production GNN model for assigning AM1-BCC-li...
Full Changelog Fixed bugs: Fix generating AM1BCC charges using the QCChargeGenerator #118 (SimonBoo...
A patch release offering minor bug fixes and quality of life improvements. Bugfixes PR #259: Adds i...
This release provides updated support for AMBER biopolymer force fields (from AmberTools 19.9) and s...
0.5.1 This release contains a new notebook example,check_parameter_coverage.ipynb, which loads sets ...
Full Changelog Implemented enhancements: Add initial theory document #100 (SimonBoothroyd) Add init...
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
0.4.1 This update fixes several toolkit bugs that have been reported by the community. Details of th...
0.7.1 This is the first of our patch releases on our new planned monthly release schedule. Detailed ...
0.6.1 Updated README and minor bugfixes Fix examples in the README.md Fix GAFFTemplateGenerator.gaf...
If Molecule objects contain nonzero partial charges, these are used instead of generating new partia...
0.10.4 Bugfix release Critical bugfixes PR #1242: Fixess Issue #837. If OpenEye Toolkits are availa...
0.10.3 Major bugfix release This release fixes a bug where using Sage to parameterize a topology con...
This is an initial release with the v0.0.1-alpha.1 pre-production GNN model for assigning AM1-BCC-li...
0.6.0 This release adds support for a new SMIRKS-based charge assignment method, Library Charges. Th...
This is an initial release with the v0.0.1-alpha.1 pre-production GNN model for assigning AM1-BCC-li...
Full Changelog Fixed bugs: Fix generating AM1BCC charges using the QCChargeGenerator #118 (SimonBoo...
A patch release offering minor bug fixes and quality of life improvements. Bugfixes PR #259: Adds i...
This release provides updated support for AMBER biopolymer force fields (from AmberTools 19.9) and s...
0.5.1 This release contains a new notebook example,check_parameter_coverage.ipynb, which loads sets ...
Full Changelog Implemented enhancements: Add initial theory document #100 (SimonBoothroyd) Add init...
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
0.4.1 This update fixes several toolkit bugs that have been reported by the community. Details of th...
0.7.1 This is the first of our patch releases on our new planned monthly release schedule. Detailed ...