[MMTK] MMTK 2.7.6

Konrad Hinsen research at khinsen.fastmail.net
Wed Jun 13 16:44:46 UTC 2012


A new development release (2.7.6) of the Molecular Modelling Toolkit
is now available. There are various improvements and bug fixes:

Improvements:

- Allow unicode strings in filenames.

- New methods precedingResidue() and nextResidue() for peptide and
  nucleotide chains.

- NormalModes: use scipy.linalg if available, don't use symeig
  which is no longer maintained.

- Use PDB chain_id as name for nucleotide chains (just like for peptide
  chains) if segment_id is missing.

- Make read-only trajectories picklable (the pickle contains just the
  file name).

- Added database files for bromine and iodine.

Bug fixes:

- Strip spaces from chemical element names determined from a PDB file.

- Universe attributes of type string could cause MMTK to hang when
  updated or removed.

- Reading the trajectory variable box_size yielded a wrong result
  for trajectories with block_size > 1.

Konrad.
-- 
---------------------------------------------------------------------
Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
http://dirac.cnrs-orleans.fr/~hinsen/
---------------------------------------------------------------------



More information about the mmtk mailing list