Pinned

1. MobleyLab/wbointerpolation Public

   Analysis scripts for the development of wiberg bond order interpolated parameters in the Open Force Field.

   Jupyter Notebook 3 3

2. openforcefield/openff-toolkit Public

   The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

   Python 241 75

3. openforcefield/qca-dataset-submission Public

   Data generation and submission scripts for the QCArchive ecosystem.

   Jupyter Notebook 22 5

4. dupuislab/CP2K Public

   Forked from pavankum/cp2k-vab

   Feature additions to CP2K-6.1

   Fortran

5. leeping/forcebalance Public

   Systematic force field optimization.

   Python 125 66

6. cp2k-vab Public

   Modifications to CP2K-6.1 to calculate electron coupling matrix element VAB

   Fortran 1