molecular dynamics and Monte carlo, C/C++ Programming

Assignment Help:
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).

Related Discussions:- molecular dynamics and Monte carlo

Bouncing Ball, Create an applet that bounces a blue ball inside an applet u...

Create an applet that bounces a blue ball inside an applet using Thread. The ball (diameter is 10) will start at position (0,0). When the ball hits the edge of the applet, the ba

Program to create a class and store student information, Develop a Student ...

Develop a Student class that has the following header file: #ifndef STUDENT_H #define STUDENT_H #include #include #include using namespace std; class Stu

C program for function of compound interest, C Program for FUNCTION  OF CO...

C Program for FUNCTION  OF COMPOUND INTEREST float ci(float,float,float); void main() {           float p=0,r=0,n=0,k=0;           clrscr();           printf("EN

C program for compare two strings , Normal 0 false false fa...

Normal 0 false false false EN-US X-NONE X-NONE MicrosoftInternetExplorer4

C program for pattern star, 1 PETTERN1 (Pettern1.c)   main() { ...

1 PETTERN1 (Pettern1.c)   main() {           int i,j,k=1,a;           clrscr();           for(i=1;i           {                    if(i>=3)

Priority Queue, Ask question #Minimum 100 words acceptedEducational Objecti...

Ask question #Minimum 100 words acceptedEducational Objectives: After completing this assignment, the student should be able to accomplish the following: Apply generic algorithms i

Pointers, Pointers are just numbers, representing addresses in memory. You ...

Pointers are just numbers, representing addresses in memory. You can add to and subtract from pointers, for instance. It is pretty easy to make mistakes with pointer math, however,

Write Your Message!

Captcha
Free Assignment Quote

Assured A++ Grade

Get guaranteed satisfaction & time on delivery in every assignment order you paid with us! We ensure premium quality solution document along with free turntin report!

All rights reserved! Copyrights ©2019-2020 ExpertsMind IT Educational Pvt Ltd