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

But operator overloading makes class look ugly; isn''t it , Q: But operator...

Q: But operator overloading makes class look ugly; isn't it assumed to make my code clearer? A: Operator overloading makes life simpler for the users of a class, not for develop

PADOVAN STRING, PROGRAM ?????

PROGRAM ?????

Explain the working of strcpy function, Explain the Working of strcpy Funct...

Explain the Working of strcpy Function? strcpy() : This function is meant to use to copy one string to another. The strcpy function as well accepts two strings as arguments.

Give advantage of using nfs, Question: a) Give two uses of NFS. b) G...

Question: a) Give two uses of NFS. b) Give one advantage of using NFS. c) Explain the following lines as they would be interpreted in the /etc/exports file i. /usr/local

Coding, i can work

i can work

If else, A small shop sells 280 different items. Every item is identified b...

A small shop sells 280 different items. Every item is identified by a 3 - digit code. All items which start with a zero (0) are cards, all items which start with a one (1) are swee

Explain function overloading, F u nction overloading: Functions can b...

F u nction overloading: Functions can be defined with same name. Depending upon the type of argument passed the function will perform. This is known function overloading

Explain object-oriented programming, Explain Object-oriented programming ...

Explain Object-oriented programming Object-oriented programming (OOP) attempts to meet these requirements, providing methods for managing enormous complexity, achieving reuse o

Recursion, #questiowrite a program to calculate e^x

#questiowrite a program to calculate e^x

Program to spider''s path display to the screen, Spider webs have two types...

Spider webs have two types of silk, sticky silk and strength silk, spiders do not move on the sticky silken threads only on the strength threads. Assume one type of spider creates

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