OpenScience / Software / Chemistry



xyz2rgb

Posted on February 23, 2001 by Dan Gezelter

xyz2rgb makes pretty pictures and movies of molecules. It expects input in the form of an XYZ file, one of the file formats frequently used by computational chemists. As output, it produces one or more line-interlaced RGB files. Find xyz2rgb … Continue reading →

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Posted in Molecule Viewers and Editors | Leave a comment

GAMESS

Posted on February 23, 2001 by Dan Gezelter

The General Atomic and Molecular Electronic Structure System is a freely availible general ab initio quantum chemistry package. Free graphics programs are also availible for downloading. Find GAMESS at: http://www.msg.ameslab.gov/GAMESS/GAMESS.html

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Moldy

Posted on February 23, 2001 by Dan Gezelter

MOLDY is a parallelised OpenMP short-ranged molecular dynamics program, first written at Harwell Laboratory in the 1980s. The program is rewritten in a modular fashion to allow for easy user modification, in particular the implementation of new interatomic potentials. Using … Continue reading →

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Posted in Molecular Dynamics | 1 Comment

VASP Data Viewer

Posted on February 23, 2001 by Dan Gezelter

A free, open source 3D viewer for molecular charge distributions. Find VASP Data Viewer at: http://vaspview.sourceforge.net/

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Fungimol

Posted on February 23, 2001 by Dan Gezelter

Fungimol is an extensible system for designing atomic-scale objects. The intent is to eventually extend it to be a useful system for doing molecular nanotechnology design work. At the moment it’s a PDB file viewer and Buckminsterfullerine editor. Find Fungimol … Continue reading →

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Posted in Theoretical and Computational | Leave a comment

MPQC

Posted on February 23, 2001 by Dan Gezelter

MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrodinger equation. It runs on a wide range of architectures ranging from single many-core computers to massively parallel … Continue reading →

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MOSCITO

Posted on February 23, 2001 by Dan Gezelter

Moscito is designed for condensed phase and gas phase MD simulations of molecular aggregates. Standard molecular mechanics force-fields such as AMBER, OPLS, CHARMM and GROMOS can be employed. Simulations can be carried out in different ensembles such as NVE, NVT … Continue reading →

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Posted in Molecular Dynamics | Leave a comment

Chemsuite Project

Posted on February 23, 2001 by Dan Gezelter

Chemsuite is a set of programs intended to provide to chemists an alternative to commercial chemistry office suites. Find Chemsuite Project at: http://chemsuite.seul.org/

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CACTVS

Posted on February 23, 2001 by Dan Gezelter

CACTVS is a distributed client/server system for the computation, management, analysis and visualisation of chemical information of any, even dynamically and ad-hoc defined type. Find CACTVS at: http://www2.chemie.uni-erlangen.de/software/cactvs/index.html

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BallRoom

Posted on February 23, 2001 by Dan Gezelter

a tool to draw large ensembles of atoms Find BallRoom at: http://www.fisica.uniud.it/~ercolessi/ballroom.html

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Posted in Molecule Viewers and Editors | Leave a comment