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ForceBalance
Systematic force field optimization.
v1.8.1
Mar 23, 2021

In the previous version, the newly merged Drude codes caused ForceBalance to crash when using the SMIRNOFF force field. This is now fixed. The Gromacs version has been pinned in the GitHub Actions CI (though most Gromacs tests are still skipped because there is no double precision builds as of now). molecule.py now uses importlib when available, in an ongoing effort to reduce the number of warnings when running tests.   

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Mar 23, 2021
198 MB
Any
Source code
Source code and example calculations for v1.8.1 release

PLEASE CITE THESE PAPERS

Wang, L-P. et al, "Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15", J. Phys. Chem. B 121, 4023 (2017). (2017) View

Previous Releases


v1.8.0

Mar 11, 2021

Version 1.8.0 major releaseNotes  

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Mar 11, 2021
198 MB
Any
Source code
Source code and example calculations for v1.8.0 release


v1.7.3

Jun 09, 2020

Minor changes: Fix setup.py to raise an error when numpy and scipy cannot be imported.   

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Jun 09, 2020
191 MB
Any
Data/images/video
Source code and example calculations for v1.7.3 release


v1.7.2

May 28, 2020

Notes  

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May 29, 2020
191 MB
Any
Data/images/video
Source code and example calculations for latest release


v1.7.0

Dec 03, 2019

Major Release version 1.7.0Notes  

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Dec 03, 2019
191 MB
Any
Data/images/video
Version 1.7.0 source codes


v1.6.0

Nov 11, 2018

  

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Nov 11, 2018
83 KB
Any
Data/images/video


v1.5.1

Feb 16, 2018

Python 3 compatibility. License changed to BSD 3-clause license. Tests pass on Travis. This version is the first Conda-installable version.  

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Feb 16, 2018
170 MB
Any
Data/images/video


Version 1.3.1

Mar 31, 2014

Version 1.3 Major ReleaseNotes  

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Mar 31, 2014
67 MB
Linux
Source code


Version 1.1

Mar 24, 2013

  

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Mar 24, 2013
22 MB
Linux
Source code


Version 1.0

Nov 21, 2012

Many improvements; added three tutorial examples. Software is under active development so check back often!  

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Nov 29, 2012
24 MB
Any
Source code
ForceBalance distribution.


0.12 Release 0

May 08, 2012

Fitting of water enthalpy of vaporization. Distribution now comes with six test cases.  

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May 08, 2012
13 MB
Any
Source code
Python module, executable script, documentation, examples


0.11 Release 1

Apr 29, 2012

Many additions to the code, including: (1) Objective function for experimental density of water. (2) OpenMM interface for evaluating interactions in OpenMM, and reading / writing XML files. (3) Internal test case (006) which should run correctly without any external software. There is also an OpenMM interface for reading and writing XML files, and evaluating the interactions using OpenMM.  

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Apr 29, 2012
4 MB
Any
Source code
Python module, executable script, documentation, examples


0.11 Release 0

Jan 01, 2012

First release - code is documented, installers have been tested. There is one test case, more to come. Expect more updates to come very soon!  

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Jan 07, 2012
3 MB
Linux
Source code
Python module, executable script, documentation, examples


ForTune version 0.10

Nov 21, 2010

Old force matching code (ForTune) developed by Lee-Ping Wang and Jiahao Chen at MIT. It has some features not ported over to ForceBalance yet, for example the self consistent parameterization cycles.  

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Nov 21, 2012
25 MB
Any
Source code


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