GMIN

Official Resources

• Homepage: http://www-wales.ch.cam.ac.uk/GMIN/
• Documentation: http://www-wales.ch.cam.ac.uk/GMIN/doc/
• Source Repository: Distributed via website (Academic license)
• License: Academic License

Overview

GMIN is a program for finding global minima of potential energy surfaces, developed by the Wales Group at the University of Cambridge. It implements the basin-hopping algorithm (and variants) to locate the lowest energy structures of clusters and molecules. It is a reference implementation for basin-hopping methods.

Scientific domain: Global optimization, cluster physics, energy landscapes
Target user community: Physical chemists, cluster researchers

Theoretical Methods

• Basin-Hopping (Monte Carlo Minimization)
• Parallel Tempering
• Genetic Algorithms
• Euclidean transformation coordinates
• Global optimization

Capabilities (CRITICAL)

• Finding global minima of clusters (Lennard-Jones, Morse, etc.)
• Optimization of biomolecules (with appropriate potentials)
• Interface with various empirical potentials
• Rigorous global optimization workflows

Sources: Wales Group website

Inputs & Outputs

• Input formats: Control file (keywords), coordinates
• Output data types: Lowest minima, database of structures

Interfaces & Ecosystem

• Potentials: Built-in empirical potentials, interface to AMBER/CHARMM
• OPTIM/PATHSAMPLE: Companion codes for transition states and pathways

Performance Characteristics

• Highly efficient for cluster optimization
• Parallelized basin-hopping

Application Areas

• Cluster structure prediction
• Protein folding landscapes
• Molecular conformation

Community and Support

• David Wales Group (Cambridge)
• Academic user base

Verification & Sources

Primary sources:

1. Homepage: http://www-wales.ch.cam.ac.uk/GMIN/

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: AVAILABLE
• Source: ACADEMIC
• Development: ACTIVE (Wales Group)
• Applications: Global optimization, basin hopping, clusters