Lecture

Molecular Dynamics Simulations: Energy Conservation

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

In course

CH-351: Molecular dynamics and Monte-Carlo simulation

Introduction to molecular dynamics and Monte-Carlo simulation methods. ...

Description

This lecture covers the concept of energy conservation in Hamiltonian systems with time-independent potentials, focusing on the conservation of total energy in Newton, Lagrange, and Hamilton equations of motion. It also discusses the importance of conserving energy during numerical integration, the choice of time step based on the fastest motion in the system, and the use of multiple time step integrators with constraint algorithms to keep bonds fixed. The lecture emphasizes the properties of an ideal propagator, such as accuracy, conservation of energy and momentum, low CPU and memory cost, error bounds, time reversibility, and symplectic nature. Various integrators and constraint algorithms are explored, including Velocity Verlet and Lagrange multipliers.

Instructor

Ursula Röthlisberger

U. Röthlisberger was born in Solothurn (Switzerland). In 1988 she made her diploma in Physical Chemistry in the group of Prof. Ernst Schumacher at the University of Berne (Switzerland). Her Ph.D. thesis was done in collaboration with Dr. Wanda Andreoni at the IBM Zurich Research Laboratory in Rüschlikon. After finishing her Ph.D in 1991 she spent some time as a postdoctoral research assistant at the IBM Research Lab. From 1992-1995 she was a postdoctoral research assistant in the group of Prof. Michael L. Klein at the University of Pennsylvania in Philadelphia (USA). In 1994 she was awarded an advanced researcher fellowship (Profil 2) from the Swiss National Science Foundation. Before starting her Profile 2-fellowship she spent another year as postdoctoral research assistant in the group of Prof. Michele Parrinello at the Max-Planck-Institute for Solid State Physics in Stuttgart, Germany. In 1996 she moved as Profile 2-fellow to the ETH in Zurich, hosted by the group of Prof. Wilfred F. van Gunsteren. In 1997 she became Assistant Professor of Computer-Aided Inorganic Chemistry at the ETH Zurich.

Official source

Related concepts (32)

Numerical integration

In analysis, numerical integration comprises a broad family of algorithms for calculating the numerical value of a definite integral, and by extension, the term is also sometimes used to describe the numerical solution of differential equations. This article focuses on calculation of definite integrals. The term numerical quadrature (often abbreviated to quadrature) is more or less a synonym for numerical integration, especially as applied to one-dimensional integrals.

Numerical analysis

Numerical analysis is the study of algorithms that use numerical approximation (as opposed to symbolic manipulations) for the problems of mathematical analysis (as distinguished from discrete mathematics). It is the study of numerical methods that attempt at finding approximate solutions of problems rather than the exact ones. Numerical analysis finds application in all fields of engineering and the physical sciences, and in the 21st century also the life and social sciences, medicine, business and even the arts.

Verlet integration

Verlet integration (vɛʁˈlɛ) is a numerical method used to integrate Newton's equations of motion. It is frequently used to calculate trajectories of particles in molecular dynamics simulations and computer graphics. The algorithm was first used in 1791 by Jean Baptiste Delambre and has been rediscovered many times since then, most recently by Loup Verlet in the 1960s for use in molecular dynamics. It was also used by P. H. Cowell and A. C. C.

Constraint satisfaction problem

Constraint satisfaction problems (CSPs) are mathematical questions defined as a set of objects whose state must satisfy a number of constraints or limitations. CSPs represent the entities in a problem as a homogeneous collection of finite constraints over variables, which is solved by constraint satisfaction methods. CSPs are the subject of research in both artificial intelligence and operations research, since the regularity in their formulation provides a common basis to analyze and solve problems of many seemingly unrelated families.

Numerical methods for ordinary differential equations

Numerical methods for ordinary differential equations are methods used to find numerical approximations to the solutions of ordinary differential equations (ODEs). Their use is also known as "numerical integration", although this term can also refer to the computation of integrals. Many differential equations cannot be solved exactly. For practical purposes, however – such as in engineering – a numeric approximation to the solution is often sufficient. The algorithms studied here can be used to compute such an approximation.

Related lectures (64)

Molecular dynamics under constraints

Explores molecular dynamics simulations under holonomic constraints, focusing on numerical integration and algorithm formulation.

Power Systems Dynamics: Transient Stability

Explores transient stability in power systems dynamics, covering algebraic equations, generator models, and numerical integration techniques.

Numerical Integration of EOMS

Covers numerical integration methods for equations of motion and energy conservation in MD simulations.

Constraints and Lagrange

Covers constraints, Lagrange equations, generalized coordinates, cyclic coordinates, conservation laws, and Hamilton formalism.