PES Exploration
What is PES exploration?
The PESExploration task consists of a set of algorithms that will automatically explore the potential energy surface (PES) of a given system, looking for local minima and saddle points.
In chemistry and materials science, two types of Potential Energy Surface (PES) critical points are of particular interest: local minima and (first-order) saddle points and much time and effort can be spent trying to locate such points for a given system.
The PESexploration task in AMS bundles a set of tools that are capable of discovering minima and transition states automtically starting from any given starting structure on the PES.
Features
The available PESexploration tools are:
- Process Search: A composite method for finding escape mechanisms from a state. This will find both local minima and saddle points.
- Basin Hopping: A Monte Carlo method for finding local minima.
- Saddle Search: A single-ended method for finding nearby saddle points.
- Landscape Refinement: Given a pre-calculated Energy Landscape, re-optimize local minima and saddle points using a different computational engine/settings.
- Binding Sites: Given a pre-calculated Energy Landscape, compute the binding sites.
Applications
Videos