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.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
File details
Details for the file forcebalance-1.8.1.tar.gz.
File metadata
- Download URL: forcebalance-1.8.1.tar.gz
- Upload date:
- Size: 21.6 MB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: Python-urllib/3.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 07f7cd2ceb77cefa3991189ee2a6c6c1ea4ce6c65993fab977e5535988a867b2 |
|
| MD5 | a9680f87e56febdd792ae680370224e5 |
|
| BLAKE2b-256 | c944eb1952357e261f8df8924402e665c5d48727a3ccee3c3aa7d5569ce469c1 |
