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

Pseudo code, determining whether an integer is prime number or not

determining whether an integer is prime number or not

Stack, write c language program that shows stack overflow..

write c language program that shows stack overflow..

What is variable?, what is variable?

what is variable?

Object oriented programming and cryptography, This assignment document will...

This assignment document will be distributed from Blackboard assignment folder. Some parts of the assignments will require you to research answers from your text book (you must rea

Pebble merchant, There is a pebble merchant. He sells the pebbles, that are...

There is a pebble merchant. He sells the pebbles, that are used for shining the floor. His main duty is to take the length of the room’s sides. But he sometimes mistakes doing that

Padovan sequence, write a program that counts the number of occurrences of ...

write a program that counts the number of occurrences of the string in the n-th Padovan string P(n)

Explain the formatted input output with strings, Explain the Formatted Inpu...

Explain the Formatted Input Output with Strings? These are the third set of the scanf and printf families. They are called sscanf and sprintf. sprintf Puts formatted dat

Compiler design - Limit the methods, answer

answer

C++ programming, Write a program to convert English units to metric (e.g., ...

Write a program to convert English units to metric (e.g., miles to kilometers, gallons to liters, etc.). Include a specification and a code design.

Describe "this" pointer?, It is a pointer accessible only in the member fun...

It is a pointer accessible only in the member functions of a struct, class or union type. It points to the object for which the member function is called. Static member functions d

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