This version: Finishes migration of many tools from smarty to openforcefield Removes outdated examples and data Adds support for tip3p water and constraints, tests for the same; adds water monomers Extensively updates documentation Updates Jupyter notebooks Makes some fixes to chemical environments Fixes a bug where vdW parameters for mixtures consisting of multiple references molecules could get scrambled (and adds a test for this) Fixes a typo in descring the SMIRNOFF format (formerly SMIRFF) and finishes name change from SMIRFF to SMIRNOFF Adds an example of generating a mixed force field for a protein-ligand complex (AMBER protein force field, SMIRNOFF ligand
The Open Force Field Initiative (openforcefield.org) is developing a machinery to automatically para...
This is a record for the blog post entry published on the openforcefield.org website on Oct 19, 2019...
The new force field files in this release are adapted from result.offxml in release_1.0.0_RC2.tar.gz...
0.3.0 This release makes several improvements and changes to public API. User feedback indicated a n...
0.4.0 This update contains performance enhancements that significantly reduce the time to create Ope...
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
This force field is identical to 2.0.0-rc.2 Sage except that: The parameter IDs have been renumbere...
This release provides updated support for AMBER biopolymer force fields (from AmberTools 19.9) and s...
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 ...
The new force field files in this release contain identical physical parameters to those in openff-2...
0.6.1 Updated README and minor bugfixes Fix examples in the README.md Fix GAFFTemplateGenerator.gaf...
This major release candidate is identical to v2.0.0-rc.1 Sage except that the angle value for a16 ha...
This release adds data for 7 targets: cdk8, eg5, hif2a, pfkfb3, shp2, syk, tnks2 of the Merck fep...
The Open Force Field (OpenFF) initiative was formed to produce open and extensible infrastructure to...
The Open Force Field Initiative (openforcefield.org) is developing a machinery to automatically para...
This is a record for the blog post entry published on the openforcefield.org website on Oct 19, 2019...
The new force field files in this release are adapted from result.offxml in release_1.0.0_RC2.tar.gz...
0.3.0 This release makes several improvements and changes to public API. User feedback indicated a n...
0.4.0 This update contains performance enhancements that significantly reduce the time to create Ope...
Adds hydrogen bond constraints. Updates contents to SMIRNOFF 0.3 spec (spec change performed by OFF ...
This force field is identical to 2.0.0-rc.2 Sage except that: The parameter IDs have been renumbere...
This release provides updated support for AMBER biopolymer force fields (from AmberTools 19.9) and s...
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 ...
The new force field files in this release contain identical physical parameters to those in openff-2...
0.6.1 Updated README and minor bugfixes Fix examples in the README.md Fix GAFFTemplateGenerator.gaf...
This major release candidate is identical to v2.0.0-rc.1 Sage except that the angle value for a16 ha...
This release adds data for 7 targets: cdk8, eg5, hif2a, pfkfb3, shp2, syk, tnks2 of the Merck fep...
The Open Force Field (OpenFF) initiative was formed to produce open and extensible infrastructure to...
The Open Force Field Initiative (openforcefield.org) is developing a machinery to automatically para...
This is a record for the blog post entry published on the openforcefield.org website on Oct 19, 2019...
The new force field files in this release are adapted from result.offxml in release_1.0.0_RC2.tar.gz...