If you're reading this, you are probably looking for help. :D
The ForceBalance project website is located at https://simtk.org/home/forcebalance
There is documentation available online in html at: http://leeping.github.io/forcebalance/doc/html/index.html
You can also download the documentation in pdf format here: http://leeping.github.io/forcebalance/doc/ForceBalance-Manual.pdf
As of version 1.7.4, ForceBalance is available as a package on the conda-forge channel. To install the package, make sure you are using an Anaconda/Miniconda Python distribution for Python versions 2.7, 3.5, 3.6, or 3.7, then run:
conda install --strict-channel-priority -c conda-forge forcebalance
This will install ForceBalance and all of the required dependencies. It will not install optional dependencies such as OpenMM, Gromacs, AMBER, Tinker, CCTools/Work Queue, or the Open Force Field toolkit.
(Note: If you were installing ForceBalance from the omnia repository previously,
you may need to clear your index cache using conda clean -i.)
Similarly, to install from PyPI (Python Package Index), run the command:
pip install forcebalance
To build the package:
python setup.py build
To install the package:
python setup.py install
To install the package locally (i.e. if you don't have root permissions), try the following:
python setup.py install --user python setup.py install --prefix=$HOME/.local python setup.py install --prefix=/your/favorite/directory export PYTHONPATH=/your/favorite/directory
Additionally, the Anaconda/Miniconda distributions are very helpful for setting up a local Python environment.
To turn the package into a distributable .tar.bz2 file:
python setup.py sdist
If you are here to obtain data for a published force field (e.g. AMBER-FB15), you can find it in the Products folder. Please email me at leeping (at) ucdavis (dot) edu if you notice anything that should be added.
Published work that utilizes ForceBalance should include the following references:
Wang L-P, Chen J and Van Voorhis T. "Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data." J. Chem. Theory Comput. 2013, 9, 452-460. DOI: 10.1021/ct300826t
Wang L-P, Martinez TJ and Pande VS. "Building Force Fields: An Automatic, Systematic, and Reproducible Approach." J. Phys. Chem. Lett. 2014, 5, 1885-1891. DOI: 10.1021/jz500737m
The development of this code has been supported in part by the following grants and awards:
NIH Grant R01 AI130684-02 ACS-PRF 58158-DNI6 NIH Grant U54 GM072970 Open Force Field Consortium