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

Miniumshelf, write a prgm to find minimum total number of shelves including...

write a prgm to find minimum total number of shelves including the intial one required for loading process

File processing, Write a C++ program doing the following: The program reads...

Write a C++ program doing the following: The program reads from the keyboard the numbers of rows and columns of a 2-D array of integers. Then, it allocates this array (let’s name i

Explain scope rules and storage classes, Scope Rules and Storage Classes ...

Scope Rules and Storage Classes The storage class verifies the life of a variable in terms of its duration or its scope. There are four storage classes : automatic static

Super ASCII string checker, get the solution

get the solution

Program Preprocessor variable postfix , Run the following C++ program with ...

Run the following C++ program with and without preprocessor variable POSTFIX defined. #include using namespace std; extern "C" int atoi( const char *str );

Algorithm, base conversion

base conversion

C program for function of count the interest , C Program for FUNCTION OF CO...

C Program for FUNCTION OF COUNT THE INTEREST float si(float,float,float); void main() { float p=0,r=0,n=0,k=0; clrscr(); printf("E

Pointers, In this sub-task will you implement three functions for the final...

In this sub-task will you implement three functions for the final three function prototypes that will do exactly the same as the three functions that you have just written. This ti

Modified distribution method, c program??

c program??

Write a program to illustrate passing structure to function, Write a Progra...

Write a Program to illustrate passing structure to function? # include struct customer { int id; char name[15]; }; void func_struct(struct customer); main() { struct c

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