Added monovalent ion parameters (Joung/Cheatham) for TIP3P as default, explained in detail in the openforcefield repository issue #53. Added angle parameters for cyclobutyl groups as discussed in issue #65. Replaced R decorators with x to guarantee compatibility between OpenEye toolkits and RDKit SMIRKS parsing (#54)
0.2.0 This version of the toolkit introduces many new features on the way to a 1.0.0 release. New fe...
0.5.1 This release contains a new notebook example,check_parameter_coverage.ipynb, which loads sets ...
This is a minor release that contains bug fixes and QoL improvements. Note the API is still under ac...
This force field is identical to 2.0.0-rc.2 Sage except that: The parameter IDs have been renumbere...
The new force field files in this release contain identical physical parameters to those in openff-2...
This major release candidate is identical to v2.0.0-rc.1 Sage except that the angle value for a16 ha...
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
0.7.1 This is the first of our patch releases on our new planned monthly release schedule. Detailed ...
0.4.0 This update contains performance enhancements that significantly reduce the time to create Ope...
Adds hydroxyl hydrogen LJ radii (in deviation with AMBER force fields, as per SMIRNOFF paper); also ...
Most significantly, this release adds a small but nonzero set of LJ parameters to smirnoff99Frosst, ...
0.3.0 This release makes several improvements and changes to public API. User feedback indicated a n...
0.10.4 Bugfix release Critical bugfixes PR #1242: Fixess Issue #837. If OpenEye Toolkits are availa...
0.4.1 This update fixes several toolkit bugs that have been reported by the community. Details of th...
This version: Finishes migration of many tools from smarty to openforcefield Removes outdated examp...
0.2.0 This version of the toolkit introduces many new features on the way to a 1.0.0 release. New fe...
0.5.1 This release contains a new notebook example,check_parameter_coverage.ipynb, which loads sets ...
This is a minor release that contains bug fixes and QoL improvements. Note the API is still under ac...
This force field is identical to 2.0.0-rc.2 Sage except that: The parameter IDs have been renumbere...
The new force field files in this release contain identical physical parameters to those in openff-2...
This major release candidate is identical to v2.0.0-rc.1 Sage except that the angle value for a16 ha...
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
0.7.1 This is the first of our patch releases on our new planned monthly release schedule. Detailed ...
0.4.0 This update contains performance enhancements that significantly reduce the time to create Ope...
Adds hydroxyl hydrogen LJ radii (in deviation with AMBER force fields, as per SMIRNOFF paper); also ...
Most significantly, this release adds a small but nonzero set of LJ parameters to smirnoff99Frosst, ...
0.3.0 This release makes several improvements and changes to public API. User feedback indicated a n...
0.10.4 Bugfix release Critical bugfixes PR #1242: Fixess Issue #837. If OpenEye Toolkits are availa...
0.4.1 This update fixes several toolkit bugs that have been reported by the community. Details of th...
This version: Finishes migration of many tools from smarty to openforcefield Removes outdated examp...
0.2.0 This version of the toolkit introduces many new features on the way to a 1.0.0 release. New fe...
0.5.1 This release contains a new notebook example,check_parameter_coverage.ipynb, which loads sets ...
This is a minor release that contains bug fixes and QoL improvements. Note the API is still under ac...
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