forcebalance

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

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1.9.5

Feb 8, 2023

1.9.4

Dec 8, 2022

1.9.2

Sep 24, 2021

1.9.1

Sep 17, 2021

1.9.0

Jul 19, 2021

1.8.1

Mar 23, 2021

1.8.0

Mar 11, 2021

1.7.5

Sep 8, 2020

1.7.4

Jul 9, 2020

1.7.3

Jun 9, 2020

1.7.2

May 22, 2020

1.7.1

Feb 18, 2020

1.7.0

Dec 3, 2019

1.6.0

Jan 4, 2019

This version

1.5.5

Nov 11, 2018

1.5.4

Oct 15, 2018

1.5.3

Jul 25, 2018

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forcebalance-1.5.5.tar.gz (13.5 MB view details)

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