WP5 will be responsible for development of computational tools needed for visualization and analysis of the data generated by the simulations in WP1-3. The computational modelling activities outlined in WP1-3 requires highly specialized software, and we have developed Qgui, which enables automated setup and analysis of free energy and empirical valence bond calculations efficiently. The second was released late 2017 and is freely distributed according to the GNU Public License. Novice modelers will enjoy the visual process of setting up and running simulations with minimal requirements to Linux/Unix commands. But it’s true power lies in the ability to handle an infinite number of simulations both in terms of setting up thousands of free energy simulations and analyzing them on the fly. To our knowledge, no other existing software has this capability. Indeed, our recent publications1-3 illustrates that hundreds or even thousands of simulations are needed if we are to successfully calculate predictive Arrhenius and van’t Hoff plots with sufficient precision. Qgui is a standalone program and can easily be extended to other program packages.
In collaboration with Dr. David Glowacki, we will also implement interactive MD/EVB tools based on augmented virtual reality.