Project Filelist for Molecular Modelling Toolkit
File Release Notes and Changelog
Release Name: 2.5.24
No release notes
License change: MMTK is now distributed under the CeCILL-C license, which is an adaptation of the LGPL to French law. The previously used CeCILL license, similar to the GPL, was considered too restrictive. New features: - PDBConfiguration: new method createUnitCellUniverse() creates an empty universe that has the shape of the unit cell from the PDB file. - PDBConfiguration: new method asuToUnitCell() applies crystallographic symmetry operations to the molecules in the asymmetric unit. - PDBConfiguration: accept file objects as well as file names. Improvements: - The residue name list in Scientific.IO.PDB is now synchronized with the one in MMTK, meaning that all residues defined as such in MMTK will also be recognized when reading PDB files. Bug fixes: - NormalModes objects handle temperature=None correctly when calculating fluctuations. - PDBMoleculeFactory now works with PDB configurations that have no symmetry information. - Opening a trajectory for reading could crash depending on the force field used in the system. - Proteins with disulphide bonds between chains had an inconsistent internal representation that would cause a crash when writing to a PDB file. - More alternative PDB atom names for ribose. - Fixed installation with NumPy under Windows.