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

Wap in c to find determinant of matrix order 3x3 , Normal 0 fal...

Normal 0 false false false EN-US X-NONE X-NONE MicrosoftInternetExplorer4

Dynamic initialization of objects and dynamic constructor, Dynamic Initiali...

Dynamic Initialization of objects: It is initializing the objects by passing the valued to the constructor from the user input or other means.   Through cin operator a value

C help, Need help with C network program

Need help with C network program

Encryption/Decryption, I need to include files so you can understand easier...

I need to include files so you can understand easier.

C++, #questAt a shop of marbles, packs of marbles are prepared. Packets are...

#questAt 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 wit

What are the types of control structures in programming, What are the vario...

What are the various types of control structures in programming? - Primarily there are 3 types of control structures in programming: Sequence, Selection and Repetition. - Se

Dll, i need amibroker afl to dll plugin

i need amibroker afl to dll plugin

Link list, For this program you will add and test 2 new member functions to...

For this program you will add and test 2 new member functions to the IntSLList class posted on the website. The two member functions are: insertByPosn(int el, int pos) Assuming t

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