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# OpenScience / Software / Chemistry / Theoretical and Computational

## ABINIT

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave … Continue reading

Posted in Ab Initio Quantum Chemistry
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## JOELib

JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available. Find JOELib at: http://sourceforge.net/projects/joelib/

Posted in Theoretical and Computational
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## TheRate

TheRate stands for Theoretical Rates. TheRate allows thermal rate constants for unimolecular and bimolecular gas-phase reactions to be calculated directly from an electronic structure molecular orbital and density functional theory. Find TheRate at: http://therate.hec.utah.edu/

Posted in Theoretical and Computational
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## Lennard-Jones Gas Simulation

Lennard-Jones Gas Simulation Find Lennard-Jones Gas Simulation at: http://www.ibiblio.org/pub/Linux/science/chemistry/!INDEX.html

Posted in Molecular Dynamics
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## GDPC

gdpc is a program for visualising molecular dynamic simulations Find GDPC at: http://www.frantz.fi/software/gdpc.php

Posted in Molecular Dynamics
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## ChemSol

ChemSol is designed for the calculations of solvation free energies using the Langevin Dipoles (LD) solvation model, in which the solvent is approximated by polarizable dipoles fixed on a cubic grid. Find ChemSol at: http://laetro.usc.edu/chemsol/index.html

Posted in Theoretical and Computational
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## B

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

Posted in Theoretical and Computational
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## BIGMAC

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/

Posted in Monte Carlo methods
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## ORAC

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/

Posted in Molecular Dynamics
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## DoD Planewave

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

Posted in Ab Initio Quantum Chemistry
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