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

Programming and solving problems with a computer, One person who is special...

One person who is specialist at programming and solving problems with a computer Project Description: Potential computer, hardware, programming and software genius, I look

Stack and queues, Using Figure 10.2 as a model, illustrate the result of ea...

Using Figure 10.2 as a model, illustrate the result of each operation in the sequence ENQUEUE.Q; 4/, ENQUEUE.Q; 1/, ENQUEUE.Q; 3/, DEQUEUE.Q/, ENQUEUE.Q; 8/, and DEQUEUE.Q/ on an i

Convert coordinate - c++ program, Convert coordinate: class rect{  ...

Convert coordinate: class rect{                 private :                 float  x,y;                   public :                 void  input()

String function examples, 1. De ne a function chomp :: String -> String tha...

1. De ne a function chomp :: String -> String that selects a run of repeated characters from the start of a string with the run being as long as possible. For example ch

Find out the largest torque, Find out the largest torque: A flat belt...

Find out the largest torque: A flat belt is taken in use to transmit torque from pulley A to pulley B as shown in figure given below. The radius of each pulley is 50mm and co

Queue - c++ program, Queue - C++ program: Write a program to show the ...

Queue - C++ program: Write a program to show the basic operations on queue. namespace stack {  const int max_size = 200;  char v(max_size);  int top=0;  void pu

What is abstraction?, What is abstraction? - Simplified view of an obje...

What is abstraction? - Simplified view of an object in user's language is termed as abstraction. - It's the simplest, well-defined interface to an object in OO and C++ which

C program for dynamic data structure(linked list), Aim: To implement a pro...

Aim: To implement a program for dynamic data structure(linked list). Code:                       class node {             int data;             node *next;

Strings, A string S is said to be "Super ASCII", if it contains the charact...

A string S is said to be "Super ASCII", if it contains the character frequency equal to their ascii values. String will contain only lower case alphabets (''a''-''z'') and the asci

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