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

What is the significance of external declaration, Problem 1 What is the...

Problem 1 What is the difference between function declaration and function definition? 2 Write a recursive function to find sum of even numbers from 2 to 10. 3 List some

Luminous Jewels - The Polishing Game, plaese tell the full program for the ...

plaese tell the full program for the above given topic with the input and output

Introduction to C language, Design and implement a library system that does...

Design and implement a library system that does the following: ? Takes details of a student/library users: first name, last name, other names, user ID number, and nationality. Th

What are the different steps in executing a c program, Question 1 What are...

Question 1 What are the different steps in executing a C program? Explain Question 2 What are the commonly used input/output functions in C? How are they accessed?

String-classes-constructors and member functions, Objective Using C++ s...

Objective Using C++ string, classes, constructors and member functions. Task A Write a program (book.cpp) to store a list of book titles and the published dates. Your pro

How many non-letters are included in the string, Write a fully modular C pr...

Write a fully modular C program that reads in a string of a defined size from the keyboard and reports how many times each letter of the alphabet occurs within that string (ignorin

Padovan string ., #questio#A Padovan string P(n) for a natural number n is ...

#questio#A Padovan string P(n) for a natural number n is defined as: P(0) = ‘X’ P(1) = ‘Y’ P(2) = ‘Z’ P(n) = P(n-2) + P(n-3), n>2 where + denotes string concate

Super ASCII string cost, string will contain only lower case alphabet& the ...

string will contain only lower case alphabet& the ascii value starts from 1-26,(ie,a=1&z=26).it perform the operation like the following costs:add=2units,replace=1unit,delete=3unit

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