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  1. A management system for optimising and benchmarking molecular force fields against physical property data.

    Python 4

  2. am1bcc Archived

    An implementation of the AM1BCC charge model for the SMIRNOFF force field format.

    Python 2

  3. A space for testing out projects based on Bayesian methods.

    Python 1

  4. Automated surrogate model fitting and evaluation.

    Python 1

  5. Forked from m3g/packmol

    Packmol

    Fortran

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Contribution activity

October 2020

Created a pull request in openforcefield/openff-evaluator that received 5 comments

Initial Pass at Physical Property Documentation

Description This PR adds an initial set of documentation which outlines how each of the supported physical properties are estimated by the framework.

+523 −1 5 comments

Created an issue in openforcefield/openforcefield that received 6 comments

NEP Style Proposal System for SMIRNOFF Spec

Is your feature request related to a problem? Please describe. Currently there does not seem to be a clear way to propose changes to, or track the …

6 comments

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