Project Filelist for Molecular Modelling Toolkit
File Release Notes and Changelog
Release Name: 2.7.5
2.7.4 --> 2.7.5 =============== Improvements: - Adding items to a universe became significantly faster. This is most noticeable when opening a trajectory file for a big system. - New example script NormalModes/conformational_change_analysis.py - Added plotting to the example script NormalModes/calpha_modes.py - New subcommand "test" for setup.py runs all the test cases and works before installation. - The default visulization module was changed from VRML to VRML2. - General cleanup of the code and the installation process. There are many fewer warnings now. - Definition for He added to the database. Bug fixes: - NormalModes.effectiveMassAndForceConstant crashed due to a forgotten name change in a method call. - Writing DCD trajectories could crash on 64-bit machines. - Distance constraints were handled incorrectly in peptide chains connected by disulfide bridges. - Universes using the SPCE forcefield could not be read back from a trajectory file. - Creation of graphics representatios of Collection objects crashed. - Interators and minimizers could hang if an error occured during trajectory output. - Energy calculations on configurations containing NaN values crashed Python with a segment fault.
No change log