Skip to main content

Automated force field optimization.

Project description

ForceBalance (https://simtk.org/home/forcebalance) is a library that provides tools for automated optimization of force fields and empirical potentials.

The philosophy of this program is to present force field optimization in a unified and easily extensible framework. Since there are many different ways in theoretical chemistry to compute the potential energy of a collection of atoms, and similarly many types of reference data to fit these potentials to, we do our best to provide an infrastructure which allows a user or a contributor to fit any type of potential to any type of reference data.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

forcebalance-1.9.5.tar.gz (21.7 MB view hashes)

Uploaded Source

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page