Understanding advanced molecular simulation

CH-420

4.1 Introduction

This page is part of the content downloaded from 4.1 Introduction on Sunday, 29 June 2025, 18:45. Note that some content and any files larger than 50 MB are not downloaded.

Description

We start with an introduction to molecular dynamics simulations, in which we discuss the structure of an MD program:

Initialization
Calculation of the force
Integration of the equation of motion