Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: · Transition path sampling and diffusive barrier crossing to simulaterare events · Dissipative particle dynamic as a course-grained simulation technique · Novel schemes to compute the long-ranged forces · Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations · Multiple-time step algorithms as an alternative for constraints · Defects in solids · The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules · Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

The new book series “The Science and Art of Simulation” (SAS) addresses computer simulations as a scientific activity and engineering artistry (in the sense of a technē). The first volume is devoted to three topics: 1. The Art of Exploring Computer Simulations Philosophy began devoting attention to computer simulations at a relatively early stage. Since then, the unquestioned point of view has been that computer simulation is a new scientific method; the philosophy of simulation is therefore part of the philosophy of science. The first section of this volume discusses this implicit, unchallenged assumption by addressing, from different perspectives, the question of how to explore (and how not to explore) research on computer simulations. Scientists discuss what is still lacking or considered problematic, while philosophers draft new directions for research, and both examine the art of exploring computer simulations. 2. The Art of Understanding Computer Simulations The results of computer simulations are integrated into both political and social decisions. It is implicitly assumed that the more detailed, and consequently more realistic, a computer simulation is, the more useful it will be in decision-making. However, this idea is by no means justified. Different types of computer simulations have to be differentiated, which in turn requires the specific skill of understanding computer simulation results. The articles in this section examine the capabilities and limits of simulation results in political and social contexts, exploring the art of understanding computer simulation results. 3. The Art of Knowing through Computer Simulations? The advent of computer simulation in today’s scientific practices challenges the order of science. What kind of knowledge is gained through computer simulations is the key question in this section. Computer simulations are often compared to experiments or to arguments, and the transformation of our traditional scientific notions might be more challenging than expected – these Ideas are put forward in the third section to conceptualize the art of knowing through computer simulations.

Computer simulation was first pioneered as a scientific tool in meteorology and nuclear physics in the period following World War II, but it has grown rapidly to become indispensible in a wide variety of scientific disciplines, including astrophysics, high-energy physics, climate science, engineering, ecology, and economics. Digital computer simulation helps study phenomena of great complexity, but how much do we know about the limits and possibilities of this new scientific practice? How do simulations compare to traditional experiments? And are they reliable? Eric Winsberg seeks to answer these questions in Science in the Age of Computer Simulation. Scrutinizing these issue with a philosophical lens, Winsberg explores the impact of simulation on such issues as the nature of scientific evidence; the role of values in science; the nature and role of fictions in science; and the relationship between simulation and experiment, theories and data, and theories at different levels of description. Science in the Age of Computer Simulation will transform many of the core issues in philosophy of science, as well as our basic understanding of the role of the digital computer in the sciences.

Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.

The Simulation Hypothesis, by best-selling author, renowned MIT computer scientist and Silicon Valley video game designer Rizwan Virk, is the first serious book to explain one of the most daring and consequential theories of our time. Riz is the Executive Director of Play Labs @ MIT, a video game startup incubator at the MIT Game Lab. Drawing from research and concepts from computer science, artificial intelligence, video games, quantum physics, and referencing both speculative fiction and ancient eastern spiritual texts, Virk shows how all of these traditions come together to point to the idea that we may be inside a simulated reality like the Matrix. The Simulation Hypothesis is the idea that our physical reality, far from being a solid physical universe, is part of an increasingly sophisticated video game-like simulation, where we all have multiple lives, consisting of pixels with its own internal clock run by some giant Artificial Intelligence. Simulation theory explains some of the biggest mysteries of quantum and relativistic physics, such as quantum indeterminacy, parallel universes, and the integral nature of the speed of light. Recently, the idea that we may be living in a giant video game has received a lot of attention: “There’s a one in a billion chance we are not living in a simulation” -Elon Musk “I find it hard to argue we are not in a simulation.” -Neil deGrasse Tyson “We are living in computer generated reality.” -Philip K. Dick Video game technology has developed from basic arcade and text adventures to MMORPGs. Video game designer Riz Virk shows how these games may continue to evolve in the future, including virtual reality, augmented reality, Artificial Intelligence, and quantum computing. This book shows how this evolution could lead us to the point of being able to develop all encompassing virtual worlds like the Oasis in Ready Player One, or the simulated reality in the Matrix. While the idea sounds like science fiction, many scientists, engineers, and professors have given the Simulation Hypothesis serious consideration. Futurist Ray Kurzweil has popularized the idea of downloading our consciousness into a silicon based device, which would mean we are just digital information after all. Some, like Oxford lecturer Nick Bostrom, goes further and thinks we may in fact be artificially intelligent consciousness inside such a simulation already! But the Simulation Hypothesis is not just a modern idea. Philosophers like Plato have been telling us that we live in a “cave” and can only see shadows of the real world. Mystics of all traditions have long contended that we are living in some kind of “illusion “and that there are other realities which we can access with our minds. While even Judeo-Christian traditions have this idea, Eastern traditions like Buddhism and Hinduism make this idea part of their core tradition — that we are inside a dream world (“Maya” or illusion, or Vishnu’s Dream), and we have “multiple lives” playing different characters when one dies, continuing to gain experience and “level up” after completing certain challenges. Sounds a lot like a video game! Whether you are a computer scientist, a fan of science fiction like the Matrix movies, a video game enthusiast, or a spiritual seeker, The Simulation Hypothesis touches on all these areas, and you will never look at the world the same way again!