dmejiar / forcebalance Goto Github PK

#==================#
#|  ForceBalance  |#
#==================#

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

#================================#
#|   Conda / pip installation   |#
#================================#

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`

#=========================================#
#|   Building / installing from source   |#
#=========================================#

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

#========================#
#| Published Parameters |#
#========================#

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.

#=======================#
#| Citing ForceBalance |#
#=======================#

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

#===========================#
#| Funding Acknowledgement |#
#===========================#

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