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@@ -13,15 +13,6 @@ The toolkit currently covers two main areas we have committed to stably maintain
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* Tools for using the [SMIRKS Native Open Force Field (SMIRNOFF) specification](https://open-forcefield-toolkit.readthedocs.io/en/latest/smirnoff.html)
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* Tools for [direct chemical environment perception](https://dx.doi.org/10.1021/acs.jctc.8b00640) and manipulation
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## Force Fields
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Two major force field development efforts have been undertaken by the Initiative, with results hosted in separate repositories.
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* The [Open Force Fields repository](https://github.com/openforcefield/openforcefields/), which features the [Parsley force field line](https://openforcefield.org/news/introducing-openforcefield-1.0/). This is the Open Force Field Initiative's first effort toward building a _new_ force field. The initial parameters are taken from smirnoff99Frosst, but software and data produced by the Initiative's efforts are being used to refit parameter values and add new SMIRKS-based parameters.
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* The [smirnoff99Frosst repository](https://github.com/openforcefield/smirnoff99Frosst/), which is descended from AMBER's parm99 forcefield as well as Merck-Frosst's parm@frosst. This line of force fields does not aim to alter parameter values, but is instead a test of accurately converting an atom type-based force field to the SMIRNOFF format.
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Force fields from both of these packages are available in their respective GitHub repositories and also as conda packages. Tables detailing the individual file names/versions within these force field lines are in the README of each repository. By default, installing the Open Force Field toolkit using `conda` or the single-file toolkit installers will also install these conda packages. A plugin architecture is provided for other force field developers to produce python/conda packages that can be imported by the Open Force Field Toolkit as well.
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## Documentation
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[Documentation](https://open-forcefield-toolkit.readthedocs.io/en/latest/) for the `openforcefield` toolkit is hosted at [readthedocs](https://open-forcefield-toolkit.readthedocs.io/en/latest).
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If you need to install via source, see the build and run package requirements listed in the [development conda recipe](https://github.com/openforcefield/openforcefield/blob/master/devtools/conda-recipe/meta.yaml).
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## Force Fields
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Two major force field development efforts have been undertaken by the Initiative, with results hosted in separate repositories.
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* The [Open Force Fields repository](https://github.com/openforcefield/openforcefields/), which features the [Parsley force field line](https://openforcefield.org/news/introducing-openforcefield-1.0/). This is the Open Force Field Initiative's first effort toward building a _new_ force field. The initial parameters are taken from smirnoff99Frosst, but software and data produced by the Initiative's efforts are being used to refit parameter values and add new SMIRKS-based parameters.
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* The [smirnoff99Frosst repository](https://github.com/openforcefield/smirnoff99Frosst/), which is descended from AMBER's parm99 forcefield as well as Merck-Frosst's parm@frosst. This line of force fields does not aim to alter parameter values, but is instead a test of accurately converting an atom type-based force field to the SMIRNOFF format.
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Force fields from both of these packages are available in their respective GitHub repositories and also as conda packages. Tables detailing the individual file names/versions within these force field lines are in the README of each repository. By default, installing the Open Force Field toolkit using `conda` or the single-file toolkit installers will also install these conda packages. A plugin architecture is provided for other force field developers to produce python/conda packages that can be imported by the Open Force Field Toolkit as well.
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# Toolkit features
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## The SMIRKS Native Open Force Field (SMIRNOFF) format
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