"Library for converting molecular topologies"
Plese see http://github.com/resal81/pytopol
- Gromacs topology parsing functionality.
- Added test results for both single- and double-precision of Gromacs.
- Now reads CHARMM stream files
- Includes a simple mechanism to check if updates are available.
- Reorganized the documentation and started the wiki on the github repo.
- Faster pair generation
- Switch to gromacs 4.6.3-double for tests
- Fixed a bug for multi-chain systems
- The conversion part was rewritten to make it more flexible.
- Cholestrol test is now passed.
- NBFIX section is now parsed. So the results for molecules with NBFIX parameters such as cholesterol, match better between NAMD and GROMACS.
- Updates to Readme and License.
- First release on PyPI.