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=========== ForceBalance =========== If you're reading this, you are probably looking for help. :) The main ForceBalance project website can be found 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
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Systematic force field optimization.
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