This is the Linux app named Atomic Global Minimum Locator whose latest release can be downloaded as pso1.5.2.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
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Atomic Global Minimum Locator
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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.
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
Audience
Science/Research
User interface
Command-line
Programming Language
C++
Database Environment
XML-based
Categories
This is an application that can also be fetched from https://sourceforge.net/projects/atomicglobalmin/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.
