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

Command line arguments, i want to check the command line argument is whethe...

i want to check the command line argument is whether an integer or a string

Overloading unary operators, Overloading Unary Operators class sign ...

Overloading Unary Operators class sign {int a,b,c; public: sign(){}; sign(int,int,int); void putdata(void); void operator-(); }; void sign::operator-() {a=

Arrays, how to declare arrays

how to declare arrays

Main program to test the basic operations, The Main program is slightly mor...

The Main program is slightly more complicated and you need to think about the I/O process. First of all, for most applications you do not call the low level routines GetChar and P

Explain redirection in c++?, Question 1 . Write a brief note on Aggregation...

Question 1 . Write a brief note on Aggregation Question 2 . Discuss briefly on constructors Question 3 . What are the important advantages of Inheritance? Question 4 .

Decoding the code, c progam for decode the code

c progam for decode the code

Pebble merchant , pebble merchant codings in c++

pebble merchant codings in c++

Write a function that takes in radius and cover screen, Write a function th...

Write a function that takes in a radius and evenly covers the screen with circles of that radius. Don't attempt to draw any circles that are completely off the screen.

Write a c program to input five numbers, Write a C program to input five nu...

Write a C program to input five numbers and print them out on a new line e.g 5, 10, 15, 20, 25 displayed as 5 10 15 20 25 #include stdio.h void main() {

Padovan string, pls say code for this above..

pls say code for this above..

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