This is a major upgrade from the last release (version 1.1), and is also a substantial update from the version released with AmberTools 15. There have been over
This code is tested on Python 2.7, 3.3, and 3.4, and is expected to work for any later versions of Python 3.
Many big changes are enumerated below:
- New package organization [1]
- Support for reading and writing Gromacs topology files
- Unified object model, permitting interconversion between file formats and integration with OpenMM for all of them
- Support for reading more file formats (Amber OFF file, residue templates from CHARMM, mol2 files, PDBx/mmCIF -files, Gromacs GRO and topology files, and many more)
- Flexible and powerful Structure manipulation features (fancy indexing of Structure, splitting, merging, and replicating Structure)
- Accelerated Amber topology file reader
- Arbitrary unit handling and dimensional analysis
- Support Python 2 and Python 3 in the same code base without doing source code conversion
- API and user documentation generated by Sphinx (http://parmed.github.io/ParmEd)
and many more...
[1] This release introduces a new Python package layout compared to previous releases. In particular, the `chemistry` package has been renamed to `parmed`, and the `ParmedTools` package has been renamed to `parmed.tools`.
A special thanks to Lee-Ping Wang and David Mobley for their help adding Gromacs support.