Metadata-Version: 1.1
Name: md_utils
Version: 0.3.0
Summary: Utility scripts for MD data
Home-page: https://github.com/cmayes/md_utils
Author: Chris Mayes
Author-email: cmayes@cmayes.com
License: BSD
Description: ============
        MD Utilities
        ============
        
        .. image:: https://img.shields.io/travis/cmayes/md_utils.svg
                :target: https://travis-ci.org/cmayes/md_utils
        
        .. image:: https://img.shields.io/pypi/v/md_utils.svg
                :target: https://pypi.python.org/pypi/md_utils
        
        
        Utility scripts for MD data
        
        * Free software: BSD license
        * Documentation: https://md_utils.readthedocs.org.
        
        Features
        --------
        
        * fes_combo: Combines multiple FES output files into a single file so that the
                     first column's value is sequential.  Files with higher starting
                     index numbers are favored.
        
        * wham_split: Breaks wham input into increasingly smaller blocks (divide initial 
                      data set by 2, then 3, 4...) and creates wham input (meta) files
                      and submit scripts
        
        * wham_rad:   Calculates the radially-corrected free energy values from WHAM output
        
        * calc_pka:   From the wham_rad output, calculates the pKa
        
        
        
        
        0.3.0 (2015-09-07)
        ------------------
        
        * Added `wham_block.py`
        * Added `wham_split.py`
        * Refactored common code to `common` and `wham` modules.
        
        History
        -------
        
        0.2.0 (2015-09-03)
        ------------------
        
        * Added `wham_rad.py`
        
        0.1.0 (2015-09-01)
        ------------------
        
        * Renamed to `md_utils`
        * Added `fes_combo.py`
        
Keywords: md_utils
Platform: UNKNOWN
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.6
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
