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

Dll, i need amibroker afl to dll plugin

i need amibroker afl to dll plugin

Coding, Problem Statement: You have to write a C program to develop a Car P...

Problem Statement: You have to write a C program to develop a Car Parking Management System for a busy commercial area. The system will record the car plate number, date and time w

Program, salotion of programes

salotion of programes

How to make a triangle number, i wont to make triangle with number but numb...

i wont to make triangle with number but number from the largest possible number to 01 (reversed).

Luminous jevel, Ask queByteland county is very famous for luminous jewels. ...

Ask queByteland county is very famous for luminous jewels. Luminous jewels are used in making beautiful necklaces. A necklace consists of various luminous jewels of particular colo

What do you mean by inheritance, Inheritance is the process of forming new ...

Inheritance is the process of forming new classes, called derived classes, from existing classes or base classes. The derived class inherits all the capabilities of the base class,

STM32F103RET6, traffic light t junction I have 21 LEDs will 6 in each side...

traffic light t junction I have 21 LEDs will 6 in each side 3 for the cars the other 3 will be for the people across the street this will be for each side and the last 3 for show

Write Your Message!

Captcha
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!

All rights reserved! Copyrights ©2019-2020 ExpertsMind IT Educational Pvt Ltd