1.1.1

Version 1.1.1 is a patch release addressing a handful of bugfixes in the code.

Minor Changes in v1.1.1

• Fix: Generation of coordinate sets via MD now uses automatic (variable) timestep, greatly reducing changes of explosions and bad configs.
• Fix: Importing a LigParGen molecule would crash the GUI if the "Simplify AtomTypes" control was activated.
• Fix: Organisation of file-based options in import & export modules.
• Fix: Regenerating species connectivity from the menu now has an effect.
• Fix: GUI now updates correctly when errors are encountered after performing File->Open...
• Fix: Functional forms for intramolecular interactions could not be edited in the GUI.
• Fix: Values were sometimes lost when setting functional form to one with a variable number of parameters.

Major Changes in v1.1

New Modules

Two new modules have been added, focusing on the calculation of intramolecular distance (IntraDistance) and angle (IntraAngle) histograms.

Minor Changes in v1.1

• Fix: Output frequencies for energy and step information in the MD module were off by default.
• Fix: Output of restricted species information in MD, MolShake, and IntraShake modules was broken.