Project Filelist for Molecular Modelling Toolkit
File Release Notes and Changelog
Release Name: 2.7.1
No release notes
Improvements: - The identification of protonation states when creating molecules from a PDB file now takes into account the common situation of crystallographic PDB files that contain no hydrogens at all. In that case, the most frequent protonation is used for each individual residue. - Ewald summation works for non-orthogonal universes. Bug fixes: - Universe.distanceVector raised an exception when called with the optional configuration argument and for an InfiniteUniverse. - MMTK.Universe.contiguousObjectOffset could crash when input arrays do not use contiguous storage (very unlikely in normal MMTK usage) - NumPy compatibility problem: indexing trajectory variables did not work with indices coming from a NumPy array. - Removal of objects from a universe (e.g. by calling replaceResidue() on a biopolymer chain) could cause incorrect atom indices in the universe. - A force field containing more than one restraint term did not permit the retrieval of the evaluator parameters.