Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
Sample Output for Frenkel & Smit Case Study 4
The file below is the output file out generated by the input script run distributed with the original
distribution of Frenkel and Smits case studies. The output file contains a lot of information, not all
of w
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
06640: Molecular Simulations
Homework 5
Due Date: Tuesday 4/21
This aim of this homework is for you to run a Gibbs ensemble MC code for a system of
LennardJones spheres using Case Study 16 from Frenkel and Smit. You may wish to
refer back to homework 3
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
06640: Molecular Simulations
Midsemester Project A: Monte Carlo Simulation of Polydisperse Systems
Many research groups around the world are interested in crystals formed by ordered
arrays of spherical colloids. The square well potential you used in Pha
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
06640: Molecular Simulations
Homework 2
Due date: Thursday 2/3
1.
r
The LennardJones potential for two particles located at r1 = ( x1 , y1 , z1 ) and
12 6
r
r r r
r r
r2 = ( x 2 , y 2 , z2 ) is V ( r1 ,r2 ) = 4 , where r = r1 r2 . The force due
r
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
Sample Input for Frenkel & Smit Case Study 4
The file below is the input script run distributed with the original distribution of Frenkel and
Smits case study 4. Relevant variables for the run are highlighted in blue. In each case, the value
of these vari
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
06640: Molecular Simulations
Homework 4
Due date: Thursday 3/15
1. We showed in class that the partition function for a classical Nbody system in the
canonical ensemble is
E
1
r
r r
r
Q=
. dp1 .dp N dr1 .drN exp( k B T ) .
N!h 3 N
In this problem, we w
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
06640: Molecular Simulations
Final Project
Preliminary report due: Thursday 4/21
Final reports due: Friday 4/29
Peer Reviews due: Friday 5/6
One of the primary aims of this course has been to give you a broad enough introduction
to the field of molecular
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
06640: Molecular Simulations
Midsemester Project B: Monte Carlo Simulation of Solid Alloys
In this project, you will use Monte Carlo simulations to study some properties of
crystalline solids. For simplicity, we will look at model solids made up of squa
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
06640: Molecular Simulations
Homework 3
Due Date: Thursday 2/22
This aim of this homework is for you to run a Molecular Dynamics code. We will use the
Case Study codes provided with our textbook, so before doing the homework, you must
work through the st
Principles and Applications of Molecular Simulations
CE 06640

Spring 2005
06640: Molecular Simulations
Homework 1
Due date: Tuesday 1/27
Before handing in this assignment, review the guidelines
for homework on the class website.
1. Water at ambient conditions has density 1 g/cc. At supercritical conditions (400 C and
230 bar),