RSS 102 projects tagged "Chemistry"

No download Website Updated 02 Nov 2004 Cactus

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Pop 152.64
Vit 3.46

Cactus is a general, modular, parallel environment for solving systems of partial differential equations. The code has been developed over many years by a large international collaboration of numerical relativity and computational science research groups and can be used to provide a portable platform for solving any system of partial differential equations.

No download Website Updated 16 Jul 2003 ChemApp

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Pop 31.14
Vit 1.17

ChemApp is a programming tool from the area of computational thermochemistry. It is a library consisting of a rich set of subroutines, based on the thermodynamic phase equilibrium calculation module of ChemSage. It permits the calculation of complex, multicomponent, multiphase chemical equilibria and their associated energy balances. ChemApp is available as object code for a wide range of platforms and as a shared library/DLL. ChemApp "light" is the free version of ChemApp, and although it is restricted in two ways compared to the regular version, it gives you almost the same functionality.

Download Website Updated 16 Feb 2002 Chemsuite

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Pop 41.76
Vit 1.52

Chemsuite is a set of programs to process chemical information. It includes a 2D/3D molecular drawing, Infrared and NMR processing tools, and chemical reaction simulation (Monte carlo) software for Unix/Linux.

Download Website Updated 24 Dec 2011 Chemtool

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Pop 171.71
Vit 11.21

Chemtool is a GTK+-based 2D chemical structure editor for X11. Drawings can be exported in XFig format for further annotation, or as Postscript files (using xfig's companion program transfig). A set of sample molecular structure drawings is included in the archive.

Download Website Updated 30 Jan 2001 EGO

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Pop 41.86
Vit 1.00

EGO is a program to perform molecular dynamics simulations on parallel as well as on sequential computers. Supported parallel machines include the Hitachi SR8000, CRAY-T3E, IBM-SP2, Fujitsu VPP700, Parsytec-CC under PARIX, and inhomogeneous clusters of UNIX workstations under PVM or MPI. EGO also runs sequentially on any decent UNIX workstation, even Windows95/NT PC's (with a GNU-C compiler) can be used.

Download Website Updated 24 Sep 2007 Ghemical

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Pop 149.29
Vit 6.69

Ghemical is a molecular modelling software package with some nice 3D visualization tools. It supports methods based on both molecular mechanics and quantum mechanics (using MOPAC7, and MPQC for QM). The geometry optimization (for MM and QM) and molecular dynamics (for MM) algorithms are included. Ghemical is written in C++, and hopefully offers a good framework for a generic freeware molecular modelling tool.

Download Website Updated 17 Feb 2010 KMol

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Pop 36.04
Vit 3.81

KMol calculates the elemental compositon and molecular weight of compounds from their chemical formula. KMol supports user defined groups and elements, unlimited nesting of subgroups, multicomponent compounds, global and per-user symbol definitions.

Download Website Updated 23 Dec 2003 KMovisto

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Pop 42.80
Vit 3.83

KMovisto is a free molecule viewer which reads GAUSSIAN files, exports POV-Ray scripts for high quality presentations, and VRML files for creating 3D molecule sceneries for the Web.

Download Website Updated 28 Oct 2011 NAMD

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Pop 58.58
Vit 9.35

NAMD is a parallel, object-oriented molecular dynamics program designed for high-performance simulation of large biomolecular systems.

Download Website Updated 16 Nov 2004 Viewmol

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Pop 54.92
Vit 2.51

Viewmol is a program for building and editing molecules as well as for the visualization of outputs from quantum chemical and molecular mechanics programs. Currently supported are Gaussian 9x, Gamess, Discover, DMol/DSolid/DMol3, Gulp, Mopac, Turbomole, and PDB files. Properties visualized include geometry (with various drawing modes), vibration (animated or with arrows), optimization history/MD trajectories, MO energy level diagram, MOs, basis functions, and electron density. Drawings can be saved as TIFF, HPGL, Postscript, and input files for Rayshade. Viewmol has an embedded Python interpreter for automation. The program is language independent and currently "speaks" English, French, German, Russian, or Spanish.

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BaseX

An XML database and XQuery processor.

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Firejail

A Linux namespaces sandbox program.