Data

This directory contains relevant data for FACTOR-Pol model.

Examples

off_examples.offxml: Example OpenFF.offxml for determining SMIRNOFF polarizability types.

alphas.example.csv: Example input file for determining SMIRNOFF polarizability parameters.

Parameters

alphas: Current polarizability parameters.

bccs: Current BCC-dPol parameters for AM1-BCC-dPol charge model.

Note

If hyperlinks above do not work, please navigate to data.