Atomic Global Minimum Locator download

This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.

Features

Performs searches for global minimum chemical structures using external quantum chemistry programs
Flexible initialization of random chemical structures
Advanced search algorithms including simulated annealing, basin hopping, particle swarm optimization, and a simple genetic algorithm
MPI capabilities allow the program to run on any number of Linux nodes
Incomplete runs can be easily restarted
Can also perform transition state searches
Support for ADF, GAMESS, GAMESS-UK, Firefly, Gaussian, Jaguar, Molpro, and ORCA

Project Activity

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Operating Systems

Linux

Languages

English

Intended Audience

Science/Research

User Interface

Command-line

Programming Language

C++

Database Environment

XML-based

Related Categories

C++ Molecular Science Software, C++ Chemistry Software, C++ Physics Software

Registered

2010-09-06

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