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- released 24 December, 2012
multithreaded distance_array()(Issue 80, experimental); see the new
MDAnalysis.analysis.rmsfor simple RMSD analysis
- format of input coordinates can be set as
(filename, format)tuples (Issue 76)
AtomGroup.shapeParameter()methods to compute shape descriptors.
- access to forces (AtomGroup.forces with
set_forces(); the default unit for force is kJ/(mol*A) and it is automatically converted from/to native). Currently, only the TRR Reader/Writer support forces.
- all element masses
- logger reports current version when starting
- fixed Issue 115 (GROReader now uses fixed-column width format to read GRO files)
- fixed Issue 116 (Failed to write AMBER netcdf trajectory from AtomGroup)
- fixed Issue 117 (could not write Gromacs XTC/TRR from AMBER netcdf)
- fixed Issue 120 (DCDWriter: wrote wrong unitcell information)
- fixed Issue 121 (PSFParser would fail with IndexError for files without SEGID)
- Issue 122 (made installation of netCDF4 library optional, which means that users of the AMBER netcdf Reader/Writer will have to manually install the library and its dependencies netcdf and HDF5, see the wiki page on netcdf)
danny.parton, jandom, orbeckst, jjlights03, jphillips, naveen.michaudagrawal, andy.somogyi
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