Complete Guide To The Fragment Molecular Orbital Method In Gamess From One Atom To A Million At Your Service

Author : Dmitri G Fedorov
Publisher : World Scientific
ISBN 13 : 9811263647
Total Pages : 326 pages
Book Rating : 4.44/5 ( download)

DOWNLOAD NOW!

Download or read book Complete Guide To The Fragment Molecular Orbital Method In Gamess: From One Atom To A Million, At Your Service written by Dmitri G Fedorov and published by World Scientific. This book was released on 2023-02-17 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fragment molecular orbital (FMO) method is a fast linear-scaling quantum-mechanical method employed by chemists and physicists all over the world. It provides a wealth of properties of fragments from quantum-chemical calculations, a bottomless treasure pit for data mining and machine learning. However, there is no user-friendly description of its usage in the widely employed quantum-chemical open-source software GAMESS, nor is there any book covering the usage of GAMESS in general. This leaves very many interested users to their own devices to get through a variety of problems with very cryptic descriptions of keywords in the program manual and no guide whatsoever as to what options should be set for particular scientific tasks. This book is the panacea to many frustrations.The main focus of the book is to build a solid bridge connecting FMO users to GAMESS, by giving a helpful introduction of various FMO methods as needed for particular problems found in computational chemistry, and describing in detail how to do these simulations and understand the results from the output of the program. The book also covers parallelization strategies for attaining high parallel efficiency in massively parallel computations, and provides means to analyze performance and design a solution for overcoming performance bottlenecks. A special section is devoted to dealing with problems in executing GAMESS, arising from computational environment and user errors. Finally, 14 carefully selected types of applications are discussed in detail, describing the input keywords and explaining where to find the main results in the text-based output.

Author : Dmitri G Fedorov
Publisher :
ISBN 13 : 9789811263620
Total Pages : 0 pages
Book Rating : 4.20/5 ( download)

DOWNLOAD NOW!

Download or read book Complete Guide to the Fragment Molecular Orbital Method in Gamess: From One Atom to a Million, at Your Service written by Dmitri G Fedorov and published by . This book was released on 2023-01-29 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fragment molecular orbital (FMO) method is a fast linear-scaling quantum-mechanical method employed by chemists and physicists all over the world. It provides a wealth of properties of fragments from quantum-chemical calculations, a bottomless treasure pit for data mining and machine learning. However, there is no user-friendly description of its usage in the widely employed quantum-chemical open-source software GAMESS, nor is there any book covering the usage of GAMESS in general. This leaves very many interested users to their own devices to get through a variety of problems with very cryptic descriptions of keywords in the program manual and no guide whatsoever as to what options should be set for particular scientific tasks. This book is the panacea to many frustrations.The main focus of the book is to build a solid bridge connecting FMO users to GAMESS, by giving a helpful introduction of various FMO methods as needed for particular problems found in computational chemistry, and describing in detail how to do these simulations and understand the results from the output of the program. The book also covers parallelization strategies for attaining high parallel efficiency in massively parallel computations, and provides means to analyze performance and design a solution for overcoming performance bottlenecks. A special section is devoted to dealing with problems in executing GAMESS, arising from computational environment and user errors. Finally, 14 carefully selected types of applications are discussed in detail, describing the input keywords and explaining where to find the main results in the text-based output.

Author : Dmitri Fedorov
Publisher : CRC Press
ISBN 13 : 1420078496
Total Pages : 304 pages
Book Rating : 4.97/5 ( download)

DOWNLOAD NOW!

Download or read book The Fragment Molecular Orbital Method written by Dmitri Fedorov and published by CRC Press. This book was released on 2009-05-14 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie

Author : Mark S. Gordon
Publisher : John Wiley & Sons
ISBN 13 : 1119129265
Total Pages : 376 pages
Book Rating : 4.64/5 ( download)

DOWNLOAD NOW!

Download or read book Fragmentation: Toward Accurate Calculations on Complex Molecular Systems written by Mark S. Gordon and published by John Wiley & Sons. This book was released on 2017-08-04 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

Author :
Publisher :
ISBN 13 : 9780815394754
Total Pages : pages
Book Rating : 4.56/5 ( download)

DOWNLOAD NOW!

Download or read book FRAGMENT MOLECULAR ORBITAL METHOD written by and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : William Graham Richards
Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 116 pages
Book Rating : 4.00/5 ( download)

DOWNLOAD NOW!

Download or read book Ab Initio Molecular Orbital Calculations for Chemists written by William Graham Richards and published by Oxford University Press, USA. This book was released on 1970 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : David B. Kirk
Publisher : Newnes
ISBN 13 : 0123914183
Total Pages : 519 pages
Book Rating : 4.87/5 ( download)

DOWNLOAD NOW!

Download or read book Programming Massively Parallel Processors written by David B. Kirk and published by Newnes. This book was released on 2012-12-31 with total page 519 pages. Available in PDF, EPUB and Kindle. Book excerpt: Programming Massively Parallel Processors: A Hands-on Approach, Second Edition, teaches students how to program massively parallel processors. It offers a detailed discussion of various techniques for constructing parallel programs. Case studies are used to demonstrate the development process, which begins with computational thinking and ends with effective and efficient parallel programs. This guide shows both student and professional alike the basic concepts of parallel programming and GPU architecture. Topics of performance, floating-point format, parallel patterns, and dynamic parallelism are covered in depth. This revised edition contains more parallel programming examples, commonly-used libraries such as Thrust, and explanations of the latest tools. It also provides new coverage of CUDA 5.0, improved performance, enhanced development tools, increased hardware support, and more; increased coverage of related technology, OpenCL and new material on algorithm patterns, GPU clusters, host programming, and data parallelism; and two new case studies (on MRI reconstruction and molecular visualization) that explore the latest applications of CUDA and GPUs for scientific research and high-performance computing. This book should be a valuable resource for advanced students, software engineers, programmers, and hardware engineers. New coverage of CUDA 5.0, improved performance, enhanced development tools, increased hardware support, and more Increased coverage of related technology, OpenCL and new material on algorithm patterns, GPU clusters, host programming, and data parallelism Two new case studies (on MRI reconstruction and molecular visualization) explore the latest applications of CUDA and GPUs for scientific research and high-performance computing

Author : Frank Thielman
Publisher : InterVarsity Press
ISBN 13 : 9780830876471
Total Pages : 340 pages
Book Rating : 4.72/5 ( download)

DOWNLOAD NOW!

Download or read book Paul & the Law written by Frank Thielman and published by InterVarsity Press. This book was released on 2009-09-20 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: No issue in contemporary Pauline studies is more contested than Paul's view of the law. Headline proponents of the "new perspective" on Paul, such as E.P. Sanders and J.D.G. Dunn, have maintained that the Reformational readings of Paul have led to distorted understandings of first-century Judaism, of Paul and particularly of Paul's diagnosis of the Jewish situation under the law. Others have responded by arguing that while our understanding of Paul needs to be tuned to the clearer sounds now emanating from Jewish texts of the apostle's day, the basic Reformational insight into Paul's analysis of the human plight remains true to the apostle. Paul was opposing works righteousness. Paul & The Law is a careful attempt to assault this crucial interpretive problem with a new strategy. Rather than taking a systematic, topical approach, Frank Thielman examines Paul's view of the law in context: the context of each letter's language and argument. While many studies have focused on Paul's explicit statements about the law, Thielman goes further in investigating those contexts where Paul's language is allusive and his view implied. The result is an illuminating and significant contribution to Pauline studies. Paul & the Law clarifies our understanding of Paul's perspective on the law in the light of his gospel of Jesus Christ, and it reaffirms the coherence and integrity of Pauline theology as it relates to this pivotal axis of his thought.

Author : Michael Alley
Publisher : Springer Science & Business Media
ISBN 13 : 0387225870
Total Pages : 248 pages
Book Rating : 4.76/5 ( download)

DOWNLOAD NOW!

Download or read book The Craft of Scientific Presentations written by Michael Alley and published by Springer Science & Business Media. This book was released on 2006-05-17 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: This timely and hugely practical work provides a score of examples from contemporary and historical scientific presentations to show clearly what makes an oral presentation effective. It considers presentations made to persuade an audience to adopt some course of action (such as funding a proposal) as well as presentations made to communicate information, and it considers these from four perspectives: speech, structure, visual aids, and delivery. It also discusses computer-based projections and slide shows as well as overhead projections. In particular, it looks at ways of organizing graphics and text in projected images and of using layout and design to present the information efficiently and effectively.

Author : Banesh Hoffmann
Publisher : Courier Corporation
ISBN 13 : 0486205185
Total Pages : 305 pages
Book Rating : 4.82/5 ( download)

DOWNLOAD NOW!

Download or read book The Strange Story of the Quantum written by Banesh Hoffmann and published by Courier Corporation. This book was released on 1959-01-01 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: This timeless exploration of the work of the great physicists of the early 20th century employs analogies, examples, and imaginative insights rather than computations to explain the dramatic impact of quantum physics on classical theory. Topics include Pauli's exclusion principle, Schroedinger's wave equation, Heisenberg's uncertainty principle, and many other concepts. 1959 edition.