OpenScience / Software / Chemistry



B

Posted on February 25, 2001 by Dan Gezelter

A Java-based, on-line biomolecular modeling package. It should be useful in generating initial structures of biopolymers and small organic molecules. Simple force-field energy minimizations can be carried out in addition to simulated annealing with molecular dynamics. Find B at: http://www.scripps.edu/case/Biomer/index.html

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Posted in Theoretical and Computational | Leave a comment

ChemCalc

Posted on February 25, 2001 by Dan Gezelter

ChemCalc is intended to be a calculator oriented towards chemistry. Find ChemCalc at: http://chemcalc.sourceforge.net/

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Posted in Chemistry | Leave a comment

Babel

Posted on February 25, 2001 by Dan Gezelter

Babel is a program designed to interconvert a number of file formats currently used in molecular modeling. Find Babel at: http://smog.com/chem/babel/

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BIGMAC

Posted on February 25, 2001 by Dan Gezelter

Beyond Impressive Goals of Mechanical Artificial Computations (i.e. a general purpose Configurational Bias Monte Carlo Code) Find BIGMAC at: http://molsim.chem.uva.nl/bigmac/

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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

DoD Planewave

Posted on February 23, 2001 by Dan Gezelter

A General Scalable Density Functional Code Find DoD Planewave at: http://cst-www.nrl.navy.mil/people/singh/planewave/v3.0/

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Posted in Ab Initio Quantum Chemistry | Leave a comment

EGO

Posted on February 23, 2001 by Dan Gezelter

A Program for Efficient Parallel Molecular Dynamics Find EGO at: http://heller.userweb.mwn.de/ego/

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Posted in Molecular Dynamics | Leave a comment

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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Posted in Molecule Viewers and Editors | Leave a comment

MOPAC7

Posted on February 23, 2001 by Dan Gezelter

MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. Find MOPAC7 at: http://www.ccl.net/cca/software/LINUX/mopac7/index.shtml

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AMMP Home Page

Posted on February 23, 2001 by Dan Gezelter

AMMP is a modern full-featured molecular mechanics, dynamics and modeling program. Find AMMP Home Page at: http://www.cs.gsu.edu/~cscrwh/ammp/ammp.html

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Posted in Molecular Dynamics | Leave a comment