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

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

Implementation of the definition class - c++ program, Implementation of the...

Implementation of the Definition class: void Definition::put_word(char *s) { word = new char[strlen(s)+1]; strcpy(word,s); nmeanings = 0; } voi

Lexicographic permutation, Given an integer n and a permutation of numbers ...

Given an integer n and a permutation of numbers 1, 2 ... , n-1, n write a program to print the permutation that lexicographically precedes the given input permutation. If the given

How are postfix and prefix versions of operator++ , How are postfix and pre...

How are postfix and prefix versions of operator++ () differentiated? A: The postfix version of operator++ () contain a dummy parameter of type int. The prefix version does not c

What is the difference among malloc/free and new/delete?, What is the diffe...

What is the difference among malloc/free and new/delete? A: Malloc/free do not know about destructors and constructors. New & delete create and destroy objects, whereas malloc &

C program to check prime numbers , C Program to check PRIME NUMBERS ...

C Program to check PRIME NUMBERS main() { int i,k,r,flag; clrscr(); printf("ENTER THE NO. TO CHECK IT IS PRIME OR NOT: ");

Create an array of strings, Create an array of Strings and fill it with som...

Create an array of Strings and fill it with some interesting text, such as vacation destinations, album names, or weapon names from a CRPG. Display three elements of the array on t

How do i allocate multidimensional arrays by new? , Can I free() pointers a...

Can I free() pointers allocated along with new? Can I delete pointers allocated along with malloc()? A: No. It is completely legal, moral, and wholesome to employ malloc() a

Algorithms, What is algorithm

What is algorithm

Decoding the code, c progam for decode the code

c progam for decode the code

Boardcolouring, #include

#include

Write Your Message!

Name

Email id

Message

Verfication Code

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!

Submit Assignment

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