Molecular dynamics and Monte Carlo for a Lennard-Jones system (in C++)

  • Status Closed
  • Budget N/A
  • Total Bids 8

Project Description

Molecular dynamics for a Lennard-Jones system (in C++)

1. Write a function which reads in the input variables of a molecular dynamics simulation of a

Lennard-Jones system. The input variables are the temperature, density, number of particles, a

flag to determine the type of lattice, e.g. simple cubic, face-centered cubic, body-centered cubic

(later also the number of time steps).

2. Write a function which sets upthe initial positions of a molecular dynamics simulation.

3. Write a function which sets up the initial velocities of a molecular dynamics simulation.

4. Write a molecular dynamics algorithm based on the Verlet algorithm.

Calculate the average kinetic energy, potential energy and their standard deviations. Also produce

plots of the kinetic, potential, and total energiesi and check if energy is conserved.

Monte Carlo for a Lennard-Jones system (in C++)

Based on the setup for the molecular dynamics program, write a Monte Carlo code for a

Lennard-Jones system.

Calculate the acceptance ratio. Calculate the average potential energy and compare it to the result of

a molecular dynamics run with the same parameters (density, number of atoms, temperature).

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