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Atomic Global Minimum Locator

5.0 Stars (3)
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Linux

Description

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.

Atomic Global Minimum Locator Web Site

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

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User Reviews

  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    Great tool

    Posted 10/30/2012
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Additional Project Details

Languages

English

Intended Audience

Science/Research

User Interface

Command-line

Programming Language

C++

Registered

2010-09-06

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