The OpenFF Recharge framework aims to offer a comprehensive solution for refitting different charge models to QC data, especially electrostatic potential (ESP) and electric field data.
For more information about the types of charge model available in the framework, as well as the underlying theory that backs this framework, see the theory chapter.
The recommended way to install
openff-recharge is via the
conda package manager:
conda install -c conda-forge openff-recharge
although several other methods are available.
The fastest way to learn the framework is to look over the examples directory on the frameworks website. Included are examples of how to
generate QC electrostatic potential and electric field data using the Psi4 package and store that data in a local SQLite database for future use
retrieving already available QC calculations from the QCArchive and reconstructing the ESP and electric field from the stored wave functions
as well as
training a new set of bond charge correction (BCC) parameters on to ESP data using
simultaneously training both BCC and virtual site (v-site) parameters to ESP data using
performing Bayesian sampling of v-site parameters using