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

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

Link list, For this program you will add and test 2 new member functions to...

For this program you will add and test 2 new member functions to the IntSLList class posted on the website. The two member functions are: insertByPosn(int el, int pos) Assuming t

Padovan string, padovan string generation till 40

padovan string generation till 40

Decode the code, c++ coding decode the letters from numbers

c++ coding decode the letters from numbers

#include , volume of a sphere

volume of a sphere

Influence on Social media - for Geek''s, Recently social media has been flo...

Recently social media has been flooded by fb posts, tweets, news articles about only thing demonetization.A great debate is ongoing over it. Most of the people discussing in social

Explain reference types, Reference Types The symbol "&" is interpreted ...

Reference Types The symbol "&" is interpreted as an address operator as well as AND operator. This operator is also used to declare a "reference variable". A reference is refer

Type compatibility, Define T y pe c o m p a t i b i li t y? ...

Define T y pe c o m p a t i b i li t y? T o a s s i g n i n t t o s m a l l i n t t h e v a r i a b l e should b e

Describe faster ++i or i++, A: The answer to this lies actually, how they u...

A: The answer to this lies actually, how they used. Along ++i(PreIncrement) the variable is incremented and new value is returned. Thus it needs one instruction to increment the va

Program to create a class and store student information, Develop a Student ...

Develop a Student class that has the following header file: #ifndef STUDENT_H #define STUDENT_H #include #include #include using namespace std; class Stu

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