Skip to content
Systematic force field optimization.
Branch: master
Clone or download
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
Products/AMBER-FB15 Initial commit for Python 3 compatibility Jan 11, 2018
bin Update version numbers for v1.6.0 release Jan 4, 2019
devtools/conda-recipe Update version numbers for v1.6.0 release Jan 4, 2019
doc Update version numbers for v1.6.0 release Jan 4, 2019
ext/molfile_plugin New AtomContact function; remove pymbar, contact, permute extensions Jan 15, 2018
src
studies add example study 020 for openmm normal modes Mar 19, 2019
test implement openmm normal modes Feb 13, 2019
tools Fix a bug Nov 11, 2018
.gitignore add the folders generated by setup.py into .gitignore Apr 21, 2016
.pypirc Add .pypirc and update version to 1.5.3 Jul 25, 2018
.travis.yml Troubleshoot travis Oct 14, 2018
LICENSE Trying to get GitHub to recognize it Jan 22, 2018
MANIFEST.in Updated install manifest Sep 6, 2014
README.txt Add OpenFF Consortium acknowledgement Nov 11, 2018
remove-broken-symlinks Manifest updated for version 1.1 release, added script for removing b… Mar 24, 2013
setup.cfg Merge Mar 20, 2019
setup.py Update version numbers for v1.6.0 release Jan 4, 2019

README.txt

#==================#
#|  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

#==================#
#|   Quick Help   |#
#==================#

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

The python packages "setuptools" and "virtualenv" are helpful in setting up a Python environment in your local directory.

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.

#===========================#
#| 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
You can’t perform that action at this time.