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Minimal Molecular Simulation Tool

By Ellad B Tadmor, Ron Earle Miller1, Ryan S Elliott

1. Carleton University

Perform simple molecular dynamics and statics simulations.

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Version 2.01 - published on 21 Nov 2011

doi:10.4231/D3KK94B57 cite this

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MiniMol input screen

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Tools

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Abstract

MiniMol is a minimal molecular dynamics and statics program provided with the book “Modeling Materials: Continuum, Atomistic and Multiscale Techniques” by Ellad B. Tadmor and Ronald E. Miller, Cambridge University Press, 2011.

MiniMol has the following capabilities:

(1) Constant energy molecular dynamics.

(2) Constant temperature molecular dynamics with one of the following: velocity rescaling, Nose-Hoover thermostat or Langevin thermostat.

(3) Energy minimization of static configurations (“Molecular Statics”) using a conjugate gradient algorithm.

(4) Periodic boundary conditions for an orthogonal periodic box using the minimum image convention.

(5) MiniMol is “KIM-compliant” which means it will work with any interatomic model conforming to the Knowledgebase of Interatomic Models (KIM) API (see http://openKIM.org for details.)

(6) MiniMol includes a tool for generating initial atomic configurations for the generation of single crystals.

(7) MiniMol has a simple molecular viewer built into its GUI.

Credits

MiniMol is based on a Fortran 90 program called "md3.f90" orginially written by Furio Ercolessi as an MD tutorial, which the authors have adapted and extended with his gracious permission.

References

Ellad B. Tadmor and Ronald E. Miller. Modeling Materials: Continuum, Atomistic and Multiscale Techniques. Cambridge: Cambridge University Press, 2011.

Cite this work

Researchers should cite this work as follows:

  • Ellad B Tadmor; Ron Earle Miller; Ryan S Elliott (2011), "Minimal Molecular Simulation Tool," http://nanohub.org/resources/minimol. (DOI: 10.4231/D3KK94B57).

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