Metadata-Version: 1.1
Name: raaSAFT
Version: 0.6.3
Summary: Easy coarse-grained simulations with the SAFT-gamma Mie force field
Home-page: https://bitbucket.org/asmunder/raasaft/
Author: Åsmund Ervik
Author-email: aaervik@gmail.com
License: MIT
Description: raaSAFT
        =======
        
        .. figure:: https://bitbucket.org/repo/pn6BAR/images/2465645789-raasaft-wide.jpg
           :alt: raasaft-wide.jpg
        
           raasaft-wide.jpg
        
        Illustrative image courtesy of `www.frukt.no <frukt.no>`__
        ----------------------------------------------------------
        
        What is raaSAFT?
        ----------------
        
        -  raaSAFT (pronounced "raw saft") is a Python framework for easy
           coarse-grained molecular dynamics simulations.
        -  raaSAFT runs with HOOMD-blue as a backend, so you can use GPU power.
           Initial support for using GROMACS has been added.
        -  raaSAFT uses the SAFT-gamma Mie force field, a coarse-graining method
           which is thermodynamically consistent, and not based on tuning to
           atomistic simulations
        -  Raasaft is a Norwegian word meaning "pure fruit syrup". Apart from
           the obvious saft <-> SAFT pun, "raa" means crude/raw/\ **coarse**, so
           it is twice as punny.
        
        Installing raaSAFT
        ------------------
        
        **Dependencies:**
        
        -  raaSAFT uses HOOMD-blue, see the `HOOMD-blue install
           guide <https://codeblue.umich.edu/hoomd-blue/doc/page_install_guide.html>`__.
        
           -  For now this is a dependency even if you want to run with GROMACS.
              The non-GPU version of HOOMD-blue is sufficient.
        
        -  Note that HOOMD-blue runs on Linux or Mac OSX. Windows is not
           supported.
        
        **Simple installation:**
        
        -  System-wide install: ``sudo pip install raasaft``
        -  Local installation: ``pip install --user raasaft``
        
        -  To upgrade: add ``--upgrade`` after ``install``
        
        -  To start using raaSAFT: make a new folder, enter it and run the
           command
            ``raasaft_init``
            to add the helpful directories ``tutorials/``, ``replication/`` and
           ``mysaft/``.
        -  Read the "Running simulations" section below.
        
        **Installation for advanced users / contributors:**
        
        -  Install dependencies. This includes HOOMD-blue and the Python
           packages ``future`` and ``requests``.
        -  Clone this repo
        
           -  The ``maint`` branch should be as stable as the version on PyPi
           -  The ``master`` branch changes frequently and may not always be
              stable
        
        -  The ``raasaft_init`` command will not be in your path unless you put
           it there.
        
        Running simulations with raaSAFT
        --------------------------------
        
        -  Make sure you have run the ``raasaft_init`` command in the folder
           where you want to run your simulations.
        
           -  Let's call this folder "trysaft".
        
        -  Look at the README.txt file in "trysaft/tutorials/" for examples of
           how to use raaSAFT.
        -  In "trysaft/replication/" we include setups that can be used to
           replicate the findings of various papers.
        -  In "trysaft/mysaft/" you find an example of how to add your own
           models for new molecules.
        
           -  You can use these user-defined models with e.g.
               ``from mysaft.example import Example``
               ``ex = Example(count=1e3)``
           -  If you want to use these models in jobscripts in different
              directories, add the full path to the "trysaft" folder to your
              ``PYTHONPATH`` shell variable, e.g.:
               ``export PYTHONPATH=$PYTHONPATH:"$HOME/trysaft"``
           -  Contributions to raaSAFT with new models are always welcome,
              assuming the model has seen at least some level of validation.
        
        Bottled SAFT
        ------------
        
        | You can get models (force field parameters) for 6000+ molecules from
          our database called Bottled SAFT:
          `www.bottledsaft.org <http://www.bottledsaft.org>`__.
        | This web application provides scripts that implement the search result
          in raaSAFT for you!
        
        License
        -------
        
        -  The code is Free and Open Source software under the `MIT
           license <https://bitbucket.org/asmunder/raasaft/src/master/LICENSE.txt>`__.
        
        Contribute
        ----------
        
        -  All contributions are welcome!
        
        Contact
        -------
        
        -  Email Åsmund at aaervik@gmail.com
        
Keywords: molecular dynamics GPU SAFT Mie HOOMD
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.2
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
