OpenScience / Software / Chemistry



LabJ

Posted on February 23, 2001 by Dan Gezelter

LabJ (a.k.a Electronic Laboratory Notebook, ELN, Laboratory Journal) assists in planning chemical reactions and stores chemical information. Open Source, but it requires ISIS Desktop package from MSI. Find LabJ at: http://www.karolgrela.eu/labj/

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OSET

Posted on February 23, 2001 by Dan Gezelter

Organic Synthesis Exploration Tool is a program for the retrosynthetic analysis of target molecules. It is free software distributed under the GNU General Public License. Find OSET at: http://ivan.tubert.org/caos/

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Posted in Synthesis | 5 Comments

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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OpenRasMol

Posted on February 23, 2001 by Dan Gezelter

RasMol is a program for molecular graphics visualisation originally developed by Roger Sayle. Find OpenRasMol at: http://www.OpenRasMol.org/

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Posted in Molecule Viewers and Editors | Leave a comment

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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EMBOSS

Posted on February 23, 2001 by Dan Gezelter

EMBOSS is “The European Molecular Biology Open Software Suite”. EMBOSS is a free Open Source software analysis package specially developed for the needs of the molecular biology (e.g. EMBnet) user community. The software automatically copes with data in a variety … Continue reading →

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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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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

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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Posted in Molecule Viewers and Editors | Leave a comment

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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