Computational Physics and Chemistry

Case Studies to accompany 'Understanding Molecular Simulations: From Algorithms to Applications' by Daan Frenkel and Berend Smit

On this page you can find the FORTRAN source code and further instructions for the Case Studies belonging to the book 'Understanding Molecular Simulations' by D. Frenkel and B. Smit. To return to the homepage of the book, follow this link. Information on the Exercises in the book can be found here.

Some general remarks on the use of the CaseStudies can be found here
More programs can be found on the web page of our Molecular Simulation course.

The following Case Studies are presented in the book. Clicking on the name of the Case Study will lead you to a page where you can download this Case Study. It is also possible to download all Case Studies in one file in zip-format or tar.gz-format. All programs are pre-compiled for Redhat Linux 6.1 (Cartman) on an i386.

• Case Study 1: Equation of State of the Lennard-Jones Fluid (NVT)
• Case Study 2: Importance of Detailed Balance
• Case Study 3: Why Count the Old Configuration Again?
• Case Study 4: Static Properties of the Lennard-Jones Fluid
• Case Study 5: Dynamic Properties of the Lennard-Jones Fluid
• Case Study 6: Algorithms to Calculate the Mean Square Displacement
• Case Study 7: Equation of State of the Lennard-Jones Fluid
• Case Study 8: Phase Equilibria from Constant Pressure Simulations
• Case Study 9: Equation of State of the Lennard-Jones Fluid
• Case Study 10: Lennard-Jones: Andersen thermostat
• Case Study 11: Lennard-Jones: Nose-Hoover thermostat
• Case Study 12: Harmonic Oscillator (I)
• Case Study 13: Harmonic Oscillator (II)
• Case Study 14: Chemical Potential: Widom Method
• Case Study 15: Chemical Potential: Overlapping Distribution
• Case Study 16: Phase Equilibria of the Lennard-Jones Fluid
• Case Study 17: Solid-Liquid Equilibrium of Hard Spheres
• Case Study 18: Equation of State of Lennard-Jones Chains
• Case Study 19: Generation of Trial Configurations of Ideal Chains
• Case Study 20: Recoil Growth Simulation of Lennard-Jones Chains
• Case Study 21: Parallel Tempering of a Single Particle
• Case Study 22: Multiple Time Step versus Constraints
• Case Study 23: Ideal Gas Particle over a Barrier
• Case Study 24: Ideal Gas Particle in a Two-dimensional Potential
• Case Study 25: Dissipative Particle Dynamics
• Case Study 26: Comparison of Schemes for the LJ Fluid
  
  

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  Case Studies 19,20,21,22,23,24 have been written by Thijs J.H. Vlugt; Case Study 25 was written by Thijs J.H. Vlugt and Maddalena Venturoli.

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  We make no warranties, express or implied, that the programs contained in this work are free of error, or that they will meet your requirements for any particular application. They should not be relied on for solving problems whose incorrect solution could result in injury, damage, or loss of property. The authors and publishers disclaim all liability for direct or consequential damages resulting from your use of the programs

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