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.

Orac 5 User Manual, Release 5.3: A Molecular Dynamics Program to Simulate Complex Molecular System at the atomistic level / P. Procacci; M. Marchi. - ELETTRONICO. - (1997), pp. 1-170.

Orac 5 User Manual, Release 5.3: A Molecular Dynamics Program to Simulate Complex Molecular System at the atomistic level

PROCACCI, PIERO;
1997

Abstract

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.
1997
P. Procacci; M. Marchi
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/778916
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