diff --git a/README.md b/README.md index 744e34d5..7a94dc30 100644 --- a/README.md +++ b/README.md @@ -1,12 +1,12 @@ -InterMol -======== +InterMol: a conversion tool for molecular dynamics simulations +============================================================== +[![PyPI Status](https://badge.fury.io/py/intermol.png)](http://badge.fury.io/py/intermol) [![Linux Build Status](https://travis-ci.org/ctk3b/intermol.png?branch=develop)](https://travis-ci.org/ctk3b/intermol) [![Coverage Status](https://coveralls.io/repos/ctk3b/intermol/badge.png?branch=develop)](https://coveralls.io/r/ctk3b/intermol) +[![Documentation Status](https://readthedocs.org/projects/intermol/badge/?version=develop)](http://intermol.readthedocs.org/en/develop/) -Conversion tool for molecular simulations. - -We are currently in alpha testing phase, debugging Desmond<=>Gromacs<=>Lammps conversions. +We are currently in alpha testing phase, debugging Desmond<=>Gromacs<=>Lammps conversions. To check out how it works, use the ````convert.py```` script found in the ````intermol```` directory: @@ -60,4 +60,7 @@ mkdir test_output python convert.py --des_in validation/inputs/Desmond/UnitTest/frag_opls2001/frag_opls2001.cms --gromacs --odir test_output -e ```` -Note that the program may not give the same ASCII output; the goal is to produce the same energy output, and there are frequently multiple ways to express the same molecular potential energy function using differently formatted files. +Note that the program may not give the same ASCII output; the goal is to +produce the same energy output, and there are frequently multiple ways to +express the same molecular potential energy function using differently +formatted files.