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Updated: Jan 20, 2026
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Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices
Published on: March 27, 2019
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MEPSAnd: minimum energy path surface analysis over n-dimensional surfaces
Iñigo Marcos-Alcalde1,2, Eduardo López-Viñas2, Paulino Gómez-Puertas1
1Molecular Modelling Group, Centro de Biología Molecular Severo Ochoa, CBMSO (Consejo Superior de Investigaciones Científicas-Universidad Autónoma de Madrid, CSIC-UAM), Cabrera, CL Nicolás 1, E-28049 Madrid, Spain.
Bioinformatics (Oxford, England)
|August 17, 2019
Summary
We developed MEPSAnd, a new tool for analyzing n-dimensional energy surfaces. This program helps researchers find minimum energy paths and understand complex chemical reactions more easily.
Area of Science:
- Computational chemistry
- Chemical physics
- Materials science
Background:
- Interpreting complex n-dimensional energy surfaces is challenging.
- Computational methods are increasingly capable of generating these surfaces.
Purpose of the Study:
- To introduce MEPSAnd, a novel GUI-based program for analyzing n-dimensional energy surfaces.
- To facilitate the calculation and visualization of minimum energy paths.
Main Methods:
- MEPSAnd natively calculates minimum energy paths across energy surfaces of any dimensionality.
- The software identifies paths with the lowest energy barriers.
- It also generates alternative reaction pathways.
Main Results:
- MEPSAnd provides robust solutions for minimum energy path calculations.
- The program offers advanced plotting capabilities.
- Direct Python scripting is supported for further analysis.
Conclusions:
- MEPSAnd simplifies the interpretation of complex energy landscapes.
- This tool enhances the study of reaction mechanisms and molecular dynamics.
- It is a valuable open-source resource for computational scientists.
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