ps8_molecular-mechanicsF07 - MASSACHUSETTS INSTITUTE OF...

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Unformatted text preview: MASSACHUSETTS INSTITUTE OF TECHNOLOGY DEPARTMENT OF MECHANICAL ENGINEERING 2.370/2.37 Molecular Mechanics Fall 2007 PROBLEM SET 8 DUE: Monday, November 26 1. The Monte Carlo code 1 provided (mc2.f) uses the Metropolis algorithm to cal- culate equilibrium properties of a Lennard-Jones material. It is set up to start with an fcc lattice. This code takes as input the temperature and density for the simulation (in non-dimensional units), performs a user-specified number of it- erations (steps) and outputs calculated system properties (including the energy and pressure) at regular intervals. The code attempts to move each particle sequentially. One loop over all the particles corresponds to one iteration (step). You can print output every step or over larger intervals. The code also trys to adjust the trial move size (max. displacement) such that the acceptance prob- ability is 0.5. You can choose how often this adjustment takes place using the input file....
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This note was uploaded on 10/06/2011 for the course MECHANICAL 2.37 taught by Professor Hadjiconstantinou during the Fall '07 term at MIT.

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ps8_molecular-mechanicsF07 - MASSACHUSETTS INSTITUTE OF...

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