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"Library for converting molecular topologies"

Project description

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.

Project details


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0.1.7

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0.1.1

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0.1.0

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