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Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
Published on: December 18, 2014
Generation of potential energy surfaces in high dimensions and their haptic exploration
Moritz P Haag1, Konrad H Marti, Markus Reiher
1ETH Zurich, Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Strasse 10, 8093 Zürich, Switzerland.
Abstract:
A method is proposed for the automated generation of potential energy surfaces in high dimensions. It combines the existing algorithm for the definition of new energy data points, based on the interpolating moving least-squares algorithm with a simulated annealing procedure. This method is then studied in a haptic quantum chemistry environment that requires a fast evaluation of gradients on a potential energy surface with automatic improvement of its accuracy. As an example we investigate the nitrogen binding pathway in the Schrock dinitrogen fixation complex with this set-up.
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