The MDRANGE (mdh) program and the Molecular Dynamics Calculations

Authors of the program V1.0 - V1.83b

Kai Nordlund
Accelerator Laboratory, University of Helsinki, P.O. BOX 43, FIN-00014 Helsinki, Finland
(email kai.nordlund@helsinki.fi)

Author of the user interface & some minor modifications

Jussi Sillanpää, jksillan@vesuri.helsinki.fi
September 1, 1994

Author of the program development from V1.X -> V3.0

Jarkko Peltola, jypeltol@beam.helsinki.fi

Last update: Jarkko Peltola and Kai Nordlund, August 2002.

Contents

• Introduction
• Summary of physical principles used
• Use of the program
• Program compilation
• Running mdh
• Running mdhreed
• Running mdsetup
• Debug output
• Regular output
• Incident angle selection
• Creating random alloys
• Notes on attractive potential
• Notes on using repulsive potential
• Programming principles
• Use of data structures
• Internal unit system
• Program organization
• Appendices
• List of MDRANGE program files
• List of header and other files
• More about the input files
• Advanced options for MDRANGE3.0
• Default input and output file names
• Sample run
• List of the parameters
Some examples
• More about the compound library of mdsetup

http://beam.helsinki.fi/~knordlun/mdh/mdh_program.html