Difference between revisions of "GMIN"
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== The data file == |
== The data file == |
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= Some recognised systems = |
= Some recognised systems = |
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Revision as of 14:43, 26 July 2010
GMIN page - very much under construction!
Introduction
GMIN is a program that attempts to find the global potential energy minimum for a collection of atoms or molecules using the `basin-hopping' algorithm described by Wales and Doye. [1] A constant temperature Monte Carlo (MC) run is performed on the transformed potential energy surface (PES), and the configuration point may either be reset to the latest minimum in the chain or vary freely. The program knows many different empirical potentials, and it is straightforward to add new systems. From version 2.2 basin-sampling thermodynamics has been added, and from version 2.3 parallel tempering basin-sampling and basin-hopping have been implemented with MPI.
To start a calculation you need a file called data in the current directory, along with a file called coords containing the initial coordinates, which can be random. If the SEED keyword is present in data you also need a file called seed containing the seed coordinates. Most output is written to stdout, although the file lowest is always created at the end of the run, containing the energies and geometries of the lowest few configurations found in the given run. The geometries are saved in XMakemol xyz format.
Keywords
The data file
Input is keyword driven with sensible defaults in most cases. Free format may be used within each line. Blank lines are ignored.
The following keywords are recognised, where n and x are integer and real data, respectively.
Some recognised systems
Bibliography
- ↑
Bogdan, T. V., Wales, D. J., Calvo, F. - Equilibrium thermodynamics from basin-sampling (13 pages).