pytopol 0.1.7

"Library for converting molecular topologies"

Plese see http://github.com/resal81/pytopol

History

0.1.6 (2013-09-23)

• Gromacs topology parsing functionality.

0.1.5 (2013-09-17)

• 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.

0.1.4 (2013-09-17)

• Faster pair generation

• Switch to gromacs 4.6.3-double for tests

• Fixed a bug for multi-chain systems

0.1.3 (2013-09-16)

• The conversion part was rewritten to make it more flexible.

• Cholestrol test is now passed.

0.1.2 (2013-09-15)

• NBFIX section is now parsed. So the results for molecules with NBFIX parameters such as cholesterol, match better between NAMD and GROMACS.

0.1.1 (2013-09-02)

• Updates to Readme and License.

0.1.0 (2013-08-25)

• First release on PyPI.