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Contents

Preface

This manual is for version 5.0 of the program ORAC .1

In this new release many improvements have been included. Here, we only mention the most important new features.

The present manual is organized as follows: The first seven chapters constitute the ORAC theoretical background. Chapter 1) contains general and introductory remarks. Chapter 2) deals with symplectic and reversible integrators and introduces to the Liouvillean formalism, Chapter 3) extends the Liouvillean formalism to the extended Lagrangian methods and Chapter 4) describes how to deal with long range electrostatic interactions and how to combine the SPME method with the multilevel integration of the equations of motion in order to obtain efficient simulation algorithms. Chapter for 5 to 7 have been added in the present release. Chapter 5) contains an introduction to replica exchange techniques and a description on how such a technique has been implemented in the ORAC program. Chapter 6) deals with metadynamics simulations. Chapter 7) treats steered molecular dynamics simulation and the theory of non equilibrium processes. Chapter 8) is the command reference of the ORAC program. Chapter 9) contains instructions on how to compile and run ORAC in a serial and parallel environment.


next up previous index
Next: Atomistic simulations: an introduction Up: orac-manual Previous: orac-manual   Index