OpenScience / Software



TINKER

Posted on February 23, 2001 by Dan Gezelter

The TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for polypeptides. Find TINKER at: http://dasher.wustl.edu/tinker/

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Posted in Molecular Dynamics | Leave a comment

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

SNA Package

Posted on February 23, 2001 by Dan Gezelter

S Routines for Social Network Analysis the R Statistical Computing Environment Find SNA Package at: http://erzuli.ss.uci.edu/R.stuff/

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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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ROOT

Posted on February 23, 2001 by Dan Gezelter

An Object Oriented Framework For Large Scale Data Analysis (used primarily in the high-energy and nuclear physics community). Find ROOT at: http://root.cern.ch/

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Garlic

Posted on February 23, 2001 by Dan Gezelter

Garlic is a free molecular visualization program written for unix and unix clones. Find Garlic at: http://www.zucic.org/garlic/

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KMovisto

Posted on February 23, 2001 by Dan Gezelter

a free molecule viewer for LINUX and other UNIX platforms Find KMovisto at: http://members.tripod.de/PageOfMH/index.html

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ORAC

Posted on February 23, 2001 by Dan Gezelter

ORAC is a program for running classical simulations of biomolecules. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles. Find ORAC at: http://www.chim.unifi.it/orac/

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MathML in Mozilla

Posted on February 23, 2001 by Dan Gezelter

Project to add Math Markup language to our last best hope at an open source browser. Find MathML in Mozilla at: http://www.mozilla.org/projects/mathml/

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Chemtool

Posted on February 23, 2001 by Dan Gezelter

Chemtool is a program for drawing organic molecules easily and store them as an Postscript, X-Bitmap, LaTeX and XFig file. Find Chemtool at: http://ruby.chemie.uni-freiburg.de/~martin/chemtool/

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Posted in Molecule Viewers and Editors | Leave a comment