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

Linear search in array - c program, Linear search in array - C program: ...

Linear search in array - C program: Write a program in c to define a linear search in array. void main() { clrscr();

Demostrate java and c client server exchaniging, Task 1 Demonstrate a J...

Task 1 Demonstrate a Java client and server exchanging one text message in each direction. Task 2 Demonstrate a C client and server exchanging one text message in each

Explain function overloading, Function Overloading Function overloading...

Function Overloading Function overloading is a form of polymorphism. Function overloading facilitates explaining one function having many forms. In other words it facilitates e

Constructor , What is constructor or ctor? need help

What is constructor or ctor? need help

Padovan string, write a C program for padovan string for a natural number ...

write a C program for padovan string for a natural number program 1 : package test.padovanstring; public class PadovanString { public int stringOccurrences(int n,

Write a recursive function to generate anagrams, An anagram is a type of wo...

An anagram is a type of word play, the result of rearranging the letters of a word or phrase to produce a new word or phrase. For example the anagram of tea is tea, tae, eat, eta,

What are the benefits of using friend classes, What are the benefits of usi...

What are the benefits of using friend classes? - Friend classes are useful when a class wants to hide features from users which are required only by another, tightly coupled cl

Modified distribution method, c program??

c program??

What is the difference among const char mypointer &char , What is the dif...

What is the difference among const char *myPointer and char *const myPointer? A: Const char *myPointer is a non constant pointer to constant data; whereas char *const myPointer

#pesdo code and flowchart, #exercise

#exercise

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