Difference between revisions of "GMIN"
import>Csw34 (New page: 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 `b...) |
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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 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. |
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| − | To start a calculation you need a file called < |
+ | To start a calculation you need a file called <tt>data</tt> in the current directory, along with a file called <code>coords</code> containing the initial coordinates, which can be random. If the ''SEED'' keyword is present in <code>data</code> you also need a file called <code>seed</code> containing the seed coordinates. Most output is written to stdout, although the file <code>lowest</code> 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. |
Revision as of 11:43, 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.\cite{walesd97a} 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.