MEPSAnd: Minimum Energy Path Surface Analysis over n-dimensional surfaces.

Abstract

Summary: Understanding biophysical phenomena from the approach of molecular simulation is becoming the state-of-art in many research and technology development fields. Energy surfaces with more than 3 dimensions (2 coordinates and energy) are now computationally accessible, yet interpreting the information they offer is not straightforward and the tasks involved very time-consuming. Here we present MEPSAnd, an open source GUI-based program that natively calculates minimum energy paths across energy surfaces of an arbitrary number of dimensions. In addition to the multidimensional analysis of path through lowest barriers, MEPSAnd can also automatically calculate a finite series of suboptimal paths. To allow the efficient interpretation of results, MEPSAnd offers three distinct plotting solutions: i) energy profiles, ii) coordinate projections and iii) network projections. GUI-independent pipelines are also supported via direct python scripting. Therefore, MEPSAnd is a powerful user friendly tool that streamlines path-finding tasks on n-dimensional energy surfaces.