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 array, limitation of linear array

limitation of linear array

Basic data type in cpp, B a s i c D a t a t y p e : ...

B a s i c D a t a t y p e : T h e r e a r e t h r e e t y p e o f d a t a t y p e i n C+ + 1. P r

Cross platform clinet app for a vpn, Cross Platform Clinet app for a vpn ...

Cross Platform Clinet app for a vpn Project Description: We want a cross platform client app for VPN. The app must have the subsequent options below: 1. Must be an open

Assignment, Ask question #MA company is rewriting its payroll system to mov...

Ask question #MA company is rewriting its payroll system to move it from an old mainframe to a distributed mini-computer/PC-based networked setup. No new functionality will be adde

#title areaundercurve.c, Write a program to find the area under the curve y...

Write a program to find the area under the curve y = f(x) between x = a and x = b, integrate y = f(x) between the limits of a and b. The area under a curve between two points can b

C code, how can i easily make a program?

how can i easily make a program?

Lexicographic permutation, given integer ''n'' and permutation of numbers 1...

given integer ''n'' and permutation of numbers 1,2,..n-1, c program to print permutation that lexicograghically precedes given input permutation if permutation is least print input

Purchasing code signing certificate, Purchasing Code Signing Certificate ...

Purchasing Code Signing Certificate I want to purchase a Code Signing Certificate in good standing from someone in order to sign my .EXE programs with. Please be aware I do n

#title. RETIRED ON SOCIAL SECURITY., IS IT POSSIBLE FOR YOU TO WRITE A PR...

IS IT POSSIBLE FOR YOU TO WRITE A PROGRAM FOR ME TO MEASURE EXISTING ANGLES AND DO IF AND THEN FROM THIS , AND TO PLACE FIXED ANGLES AT CERTAIN POSITION AS A ADD WITH DLL FOR CERTA

C program to remove vowels in sentence , C program to remove vowels in sent...

C program to remove vowels in sentence : void main() { char str[100]; int n; printf("enter string\n");

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