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Molecular Modeling Basics: GAMESS, memory and parallel

http://molecularmodelingbasics.blogspot.com/2009/08/gamess-memory-and-parallel_20.html

The "how to" of molecular modeling in education and research. Thursday, August 20, 2009. GAMESS, memory and parallel. The screencast above is a repeat from the last post. In this post I discuss the basics of GAMESS memory requirements. The simplest case is when you are not running in parallel, i.e. the number of processors in GAMESSQ is set to 1, so I discuss this case first. 1 Memory is specified in $system, and the default is 1 mega-word (i.e. 1,000,000 words):. 4 Here is the simplest way to deal with ...

energy.concord.org

Energy2D - Interactive Heat Transfer Simulations for Everyone

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Interactive Heat Transfer Simulations for Everyone. This site should be viewed with Firefox, IE, or Safari with Java enabled. However, Java is not. Required to run this software if installed using the Windows or Mac installer above. Android/Chrome OS/iOS versions coming soon. By Carmen Trudell, University of Virginia. Based on computational physics research ( [1]. To support multiple types of fluids (e.g., air and water), and to provide sensor interfaces for creating mixed-reality applications. System fo...

molecularmodelingbasics.blogspot.com

Molecular Modeling Basics: The Molecular Modeling Basics Electronic Color Supplement

http://molecularmodelingbasics.blogspot.com/2011/03/molecular-modeling-basics-electronic.html

The "how to" of molecular modeling in education and research. Saturday, March 5, 2011. The Molecular Modeling Basics Electronic Color Supplement. A) RHF/6-31G(d) 0.002 au isodensity surface with superimposed electrostatic potential for (a) cis-HO(H)C=C(H)OH and (b) cis-CH. And In both cases, the maximum potential value is 0.05 au. From page 79 of Molecular Modeling Basics. Figure 3.5 shows such plots for cis-CH. As I wrote on the blog. As suggested by Henry Rzepa whose ebooks and wiki how-to. Almost all ...

energy.concord.org

Products

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Energy · Engineering · Education. Software, Hardware, Curriculum, and Publications. Download our free and open-source software:. Download our curriculum books:. The Engineering Energy Efficiency Curriculum Workbook (the Student Version). The Engineering Energy Efficiency Curriculum Workbook (the Teacher Version). Jesper Haglund, Fredrik Jeppsson, Emil Melander, Ann-Marie Pendrill, Charles Xie, and Konrad Schönborn, Infrared Cameras in Science Education. Infrared Physics and Technology. Charles Xie, Inter...

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Energy · Engineering · Education

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Energy · Engineering · Education. Free NSF-Funded Learning Tools and Resources. Energy2D is a two-dimensional interactive heat transfer simulation program. Students can use Energy2D as an inquiry tool to investigate heat flow and energy usage in 2D model systems. Visualize the invisible energy transfer processes in everyday life using handheld IR cameras. The Green Building Model Kit. Design, construct, test, and improve a model house step-by-step to achieve energy efficiency. The Green Building Model Kit.

molecularmodelingbasics.blogspot.com

Molecular Modeling Basics: Computational Chemistry Highlights: April issue

http://molecularmodelingbasics.blogspot.com/2015/05/computational-chemistry-highlights.html

The "how to" of molecular modeling in education and research. Friday, May 1, 2015. Computational Chemistry Highlights: April issue. The April issue of Computational Chemistry Highlights. CCH is an overlay journal. That identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here. There are many ways to subscribe to CCH updates.

molecularmodelingbasics.blogspot.com

Molecular Modeling Basics: A brief introduction to basis sets

http://molecularmodelingbasics.blogspot.com/2015/06/a-brief-introduction-to-basis-sets.html

The "how to" of molecular modeling in education and research. Monday, June 15, 2015. A brief introduction to basis sets. In order to compute the energy we need to define mathematical functions for the orbitals. In the case of atoms we can simply use the solutions to the Schrödinger equation for the. Ce{H}$ atom as a starting point and find the best exponent for each function using the variational principle. But what functions should we use for molecular orbitals. The wave function of the. That indicates ...

molecularmodelingbasics.blogspot.com

Molecular Modeling Basics: Tunneling and STM

http://molecularmodelingbasics.blogspot.com/2009/09/tunneling-and-stm.html

The "how to" of molecular modeling in education and research. Saturday, September 26, 2009. A few weeks ago, I gave a guest lecture (read: "I am at a conference that day, could you do it for me? In a course entitled Unifying Concepts in Nanoscience. The topic was basic quantum mechanics (chapter 9 and a bit of 10 in Atkin's Physical Chemistry): particle in a box, etc. These days, the first thing I do when preparing a lecture is to scour Molecular Workbench. Note: you need to install MW. Errors in the book.

molecularmodelingbasics.blogspot.com

Molecular Modeling Basics: Virtual Molecular Modeling Kit

http://molecularmodelingbasics.blogspot.com/2012/04/virtual-molecular-modeling-kit.html

The "how to" of molecular modeling in education and research. Sunday, April 15, 2012. Virtual Molecular Modeling Kit. I recently came across a very interesting resource called the Virtual Molecular Modeling Kit. It looks like it can do an awful lots of things and I have only scratched the surface myself. Very commendably, the authors Otis Rothenberger. And Thomas Newton, have created a set of instructional videos. The video below highlights the fact Jmol. These, and related sites such as this one. I am a...