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();

Explain integer literal, Integer literal Integer is numbers without fra...

Integer literal Integer is numbers without fractional parts. e.g. 20 // Decimal 024 // Octal 0x14 // Hexadecimal To indicate long, unsigned,

Padovan string, padovan string for a natural number is defined

padovan string for a natural number is defined

C program for merge two strings , v\:* {behavior:url(#default#VML);} o\:* ...

v\:* {behavior:url(#default#VML);} o\:* {behavior:url(#default#VML);} w\:* {behavior:url(#default#VML);} .shape {behavior:url(#default#VML);} Normal 0

Explain different implementations of oop, Different implementations of OOP ...

Different implementations of OOP Object-oriented programming is not mainly concerned with the details of the program operation. Instead, it deals with the overall design of the

Superposition of waves, a program code for superposition of sine waves

a program code for superposition of sine waves

Notion of encapsulation, The purpose of this assignment is to familiarize y...

The purpose of this assignment is to familiarize you with the notion of encapsulation as well as some aspects of IP and ICMP. Write your programs in C or C++. They will be grade

Program of cascading, Program of cascading: class vector{ ...

Program of cascading: class vector{ private : int v[3]; public: friend istream & operator >> (

What is programming?, what is programming?

what is programming?

Largest clique, find largest clique present in graph

find largest clique present in graph

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