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

D, drawbacks in assignments in engeenirng

drawbacks in assignments in engeenirng

Define encapsulation?, A: it is containing and hiding Information regardin...

A: it is containing and hiding Information regarding an object, like internal data structures and code. It isolates the internal complication of an object's operation from the res

What is the difference between structure and class, What is the difference ...

What is the difference between structure and class? - Members of structures are public while those of a class are private. - Classes provide data hiding while structures don

#padovan string in c , #padovan string in java program in java /...

#padovan string in java program in java // aakash , suraj , prem sasi kumar kamaraj college program 1 : package test.padovanstring; public class PadovanStrin

Minimum shelves, t a shop of marbles, packs of marbles are prepared. Packet...

t a shop of marbles, packs of marbles are prepared. Packets are named A, B, C, D, E …….. All packets are kept in a VERTICAL SHELF in random order. Any numbers of packets with these

Define conversion constructor?, Define conversion constructor?

Define conversion constructor?

C program for count the no which you want , # include stdio.h> # include...

# include stdio.h> # include string.h> # include conio.h> void main() { int i=0,j=0,b=0,count=0; int a[100]; for(i=0;i

CODING FOR KEYPAD ENCODING, CODING FOR KEYPAD ENCODING

CODING FOR KEYPAD ENCODING

Rules of operator overloading, Rules of Operator Overloading It is ...

Rules of Operator Overloading It is a function defined to an operator with new term or meaning. It cannot produce new operator. It cannot modified the meaning of th

Algorithm, write a pseudo code for computing sin(x) using sentinel control ...

write a pseudo code for computing sin(x) using sentinel control loop

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