ContactAngleCalculator: An Automated, Parametrized, and Flexible Code for Contact Angle Estimation in Visual Molecular Dynamics

Accurate, fast, and flexible approaches
for contact angle estimation
in molecular dynamics simulations are of great importance for characterization
of surface wettability, especially for machine learning approaches
which would usually require thousands of computational contact angle
evaluations for training and prediction purposes. However, evaluation
of the contact angle from molecular simulations is typically a human-intensive
process, which hinders the required fast throughput. To address this
challenge, here a flexible and automated contact angle estimation
tool, ContactAngleCalculator, is developed to meet these new requirements.
In contrast to the current widely used computational approaches that
are laborious and human intensive, this code is based on the concepts
of the coarse-graining technique and equivalent contact area and volume
of the droplet. Once the parameters are determined for a target liquid,
it can automatically estimate the contact angle of different time
points of one case or multiple cases by only one click. This tool
is targeted for integration with machine learning methods, in which
it can substantially streamline and reduce human labor and time in
a computational contact angle estimation.