MPQC.ORG

trac.ins.uni-bonn.de

MoleCuilder

https://trac.ins.uni-bonn.de/projects/molecuilder

Molecuilder is meant as the end to all those pesky little perl and python scripts - at least for creating molecular configurations to be used in the context of quantum mechanical calculations and molecular dynamics simulations. It parses xyz, xml, pcp,. There are numerous unit tests that check on each basic functionality, there is an extensive testsuite for each of the above described. Ie executing make check will (hopefully) not give you only added trust but also an idea of what all can be done. Somethi...

kenneth.geisshirt.dk

Kneth's Korner: December 2011

http://kenneth.geisshirt.dk/2011_12_01_archive.html

Chemist by education - geek by nature. Free chemistry software - quantum chemistry. Free chemistry software - quantum chemistry. In the previous part of the journey into free chemistry software I wrote about molecular mechanics. The molecular mechanics view of a molecular system is a classical mechanical view i.e., the atoms move according to Newton's law. Quantum mechanics revolutionized the view of the atomic world. The Schrödinger equation. Calculation. The word ab initio. Or from first principles.

mcgrady.chem.ox.ac.uk

Computational Inorganic Chemistry Group, University of Oxford

http://mcgrady.chem.ox.ac.uk/resources.html

Our main cluster consists of quad-cpu computing nodes. Each node is typically equipped with dual-core Opteron processors (yielding 8-core configurations) and 16 GB of shared memory. The data storage capacity of the cluster exceeds 1 TB and is fully redundant. A dedicated Gb MPI channel and the SCore parallel computing environment allow for low-latency inter-node communications and highly efficient parallel execution of optimised software. The group has access to the Oxford Supercomputing Centre (OSC).

diphosphene.blogspot.com

Diphosphenes: 11/01/2006 - 12/01/2006

http://diphosphene.blogspot.com/2006_11_01_archive.html

Friday, November 10, 2006. Installation of Molcas on Macbook pro in Mac OS X, Ubuntu(PD) and Fedora Core 6(PD). The installation sometime is not straightforward. Some necessary software have to be installed already as pointed out by Molcas. A Fortran 77. compiler(Need to). A C compiler. (generally exists already). The GNU make facility. (generally exists already). Gzip/gunzip. (generally exists already). Perl (5.004 or higher) (generally exists already). OpenGL and glut library. (Need to). Web sites rela...

molspaces.com

MOLspaces Computation Links

http://www.molspaces.com/d_links.php

Graphics and Molecular Visualization. ABINIT - Electronic structure package. EMSL Basis Set Exchange. GAMESS - General Atomic and Molecular Electronic Structure System. Massively Parallel Quantum Chemistry Program. Molmovdb - Macromolecular Geometry. Open Babel - A Package to Decypher Computational Chemistry. PSI3 - An Ab Initio Quantum Chemistry Package. TINKER - Molecular Modeling Package. Graphics and Molecular Visualization. Avogadro - Cross-platform molecule editor. DISLIN - Scientific Data Plotting.

fluidproperties.org

Simulation Methods | Industrial Fluid Properties Simulation Collective

http://www.fluidproperties.org/simulation-methods

Skip to main content. Industrial Fluid Properties Simulation Collective. Create and maintain a list of publicly-available simulation codes. Make it available on the web site. Invite developers to correct or augment the information. Add a web form for developers to submit the survey for other codes. Use forum, email lists, and/or wiki to initiate (seeded with content by steering committee) and foster discussion about simulation methods within the broader community. Publicize summary of available resources.

dsbscience.com

Computer Systems for Computational Chemistry

http://www.dsbscience.com/hpc_systems.php

Chemistry High Performance Computing Systems. Workstation Systems for Computational Chemistry. DSB Scientific is now building high-performance workstations. Designed for use in computational chemistry environments. These scalable systems provide:. Versatile Integration into Existing Networks. Bundled Software (except as noted). OpenOffice.org 2.0b. KDevelop 3.2.0. Fast Light Tool Kit. Parallel/Clustering Tools and Libraries. Custom Compiled Computational Chemistry and Related Software. We will compile, i...

twindus.public.iastate.edu

Lab Resources

http://twindus.public.iastate.edu/labresources.html

Windus Group Iowa State University, Ames IA. Electronic Structure Theory Lectures. System at Argonne through an INCITE. Project. In addition, several Linux and Mac workstations are used for code development and for creating initial structures for the simulations. Visualization of results are through multiple tools including MacMolplt. That runs on PCs and Macs, Ecce. Which runs well on all platforms. Development team at PNNL. In addition to NWChem. We use and develop within GAMESS. Given by Prof. Jac...

quantum.chem.olemiss.edu

TschumperQuantum Chemistry Research Group

http://quantum.chem.olemiss.edu/bookshelf.html

Table of Energy Conversions. Journal of Chemical Physics. Journal of Physical Chemistry A. Journal of the American Chemical Society. Journal of Computational Chemistry. International Journal of Quantum Chemistry. Journal of Chemical Theory and Computation. Physical Chemistry Chemical Physics. University of Mississippi Library. EMSL Basis Set Exchange. NIST scientific and technical databases. Computational Chemistry List Serve. Mississippi Center for Supercomputing Research. U of M Home.