SklogWiki - User contributions [en]

Materials modelling and computer simulation codes

2007-02-22T09:54:29Z

Elomba:

*[[DL_POLY]]: Molecular Simulation Package
*[[LAMMPS]]: Molecular Dynamics Simulator
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[Dalton]]: Computational Chemistry
*[[Gaussian]]: Computational Chemistry
*[[NWCHEM]]: Computational Chemistry
*[[DiMol2D]]: Molecular Dynamics Visualization
*[[Molecular Workbench]]: Interactive simulations
*[[VMD]]: Molecular Dynamics Visualization in 3D
*[[XCrysDen]]: Crystalline and molecular structure visualisation

Molecular Workbench

2007-02-22T09:25:17Z

Elomba: New page: [http://mw.concord.org/modeler/index.html Molecular Workbench] software offers interactive, visual simulations that have been widely used to teach and learn science and engineering at all ...

[http://mw.concord.org/modeler/index.html Molecular Workbench] software offers interactive, visual simulations that have been widely used to teach and learn science and engineering at all levels of science education. As a free, open-source and extensible modeling platform, it provides not only a powerful environment for creating interactive molecular models and performing dynamical simulations, but also an easy-to-use authoring tool for building user interfaces and writing guided activities. In addition, it is equipped with an embedded assessment system for measuring student's learning with models and simulations. All these functionalities are seamlessly integrated under a simple user interface, which makes the sum of many difficult tasks orders of magnitude easier than they used to be for educators.

Materials modelling and computer simulation codes

2007-02-22T09:24:22Z

Elomba:

*[[DL_POLY]]: Molecular Simulation Package
*[[LAMMPS]]: Molecular Dynamics Simulator
*[[DiMol2D]]: Molecular Dynamics Visualization
*[[Molecular Workbench]]: Interactive simulations
*[[VMD]]: Molecular Dynamics Visualization in 3D
*[[XCrysDen]]: Crystalline and molecular structure visualisation
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

Materials modelling and computer simulation codes

2007-02-22T09:23:41Z

Elomba:

*[[DL_POLY]]: Molecular Simulation Package
*[[LAMMPS]]: Molecular Dynamics Simulator
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[Molecular Workbench]]: Interactive simulations
*[[VMD]]: Molecular Dynamics Visualization in 3D
*[[XCrysDen]]: Crystalline and molecular structure visualisation
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

DiMol2D

2007-02-22T09:20:19Z

Elomba: DiMol2D: Molecular Dynamics Visualization moved to DiMol2D

[http://www.qft.iqfr.csic.es/DiMol2D/ DiMol2D] is a simple 2D Molecular Dynamics code with a
Java interfaces intended for educational purposes.

Materials modelling and computer simulation codes

2007-02-22T09:19:59Z

Elomba:

*[[DL_POLY]]: Molecular Simulation Package
*[[LAMMPS]]: Molecular Dynamics Simulator
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD]]: Molecular Dynamics Visualization in 3D
*[[XCrysDen]]: Crystalline and molecular structure visualisation
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

DL POLY

2007-02-22T09:19:44Z

Elomba: DL POLY: Molecular Simulation Package moved to DL POLY

[http://www.cse.clrc.ac.uk/ccg/software/DL_POLY/index.shtml DL_POLY] is a general purpose serial and parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov.

Materials modelling and computer simulation codes

2007-02-22T09:19:31Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS]]: Molecular Dynamics Simulator
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD]]: Molecular Dynamics Visualization in 3D
*[[XCrysDen]]: Crystalline and molecular structure visualisation
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

LAMMPS

2007-02-22T09:19:17Z

Elomba: LAMMPS: Molecular Dynamics Simulator moved to LAMMPS

[http://lammps.sandia.gov/ LAMMPS] stands for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grain systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the mesoscale or continuum levels.

LAMMPS runs on single-processor machines or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

Materials modelling and computer simulation codes

2007-02-22T09:19:01Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD]]: Molecular Dynamics Visualization in 3D
*[[XCrysDen]]: Crystalline and molecular structure visualisation
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

VMD

2007-02-22T09:18:41Z

Elomba: VMD: Molecular Dynamics Visualization in 3D moved to VMD

[http://www.ks.uiuc.edu/Research/vmd/ A molecular visualization program] for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

Materials modelling and computer simulation codes

2007-02-22T09:18:23Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen]]: Crystalline and molecular structure visualisation
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

XCrysDen

2007-02-22T09:18:08Z

Elomba: XCrysDen: Crystalline and molecular structure visualisation moved to XCrysDen

[http://www.xcrysden.org/ crystalline and molecular structure visualisation] program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated.

Materials modelling and computer simulation codes

2007-02-22T09:17:43Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]: Chemistry at HARvard Molecular Mechanics
*[[GROMACS]]: Classical MD
*[[X-PLOR]]: Computational structural biology
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

X-PLOR

2007-02-22T09:16:42Z

Elomba:

[http://atb.csb.yale.edu/xplor/ X-PLOR] is a software library for computational structural biology.

GROMACS

2007-02-22T09:10:57Z

Elomba:

[http://www.gromacs.org/ GROMACS] is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

CHARMM

2007-02-22T09:08:54Z

Elomba:

[http://www.charmm.org/ CHARMM] Chemistry at HARvard Molecular Mechanics) is a program for macromolecular simulations, including energy minimization, molecular dynamics and Monte Carlo and also is the name of a widely used set of force fields for molecular dynamics.

AMBER -- Assisted Model Building with Energy Refinement

2007-02-22T09:06:43Z

Elomba:

[http://amber.scripps.edu/ AMBER] refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos.

Gaussian (computer program)

2007-02-22T09:05:39Z

Elomba:

[http://www.gaussian.com/ Gaussian]. Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. It can be used to study molecules and reactions under a wide range of conditions, including both stable species and compounds which are difficult or impossible to observe experimentally such as short-lived intermediates and transition structures.

NAMD

2007-02-22T09:03:18Z

Elomba:

[http://www.ks.uiuc.edu/Research/namd/ NAMD] is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, NAMD scales to hundreds of processors on high-end parallel platforms and tens of processors on commodity clusters using gigabit ethernet. NAMD uses the popular molecular graphics program [http://www.ks.uiuc.edu/Research/vmd/ VMD] for simulation setup and trajectory analysis, but is also file-compatible with [http://amber.scripps.edu/ AMBER], [http://www.charmm.org/ CHARMM], and [http://atb.csb.yale.edu/xplor/ X-PLOR]. NAMD is distributed free of charge with source code. You can build NAMD yourself or download binaries for a wide variety of platforms. Our tutorials show you how to use NAMD and VMD for biomolecular modeling.

NAMD

2007-02-22T09:01:18Z

Elomba:

[http://www.ks.uiuc.edu/Research/namd/ NAMD] is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, NAMD scales to hundreds of processors on high-end parallel platforms and tens of processors on commodity clusters using gigabit ethernet. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, but is also file-compatible with AMBER, CHARMM, and X-PLOR. NAMD is distributed free of charge with source code. You can build NAMD yourself or download binaries for a wide variety of platforms. Our tutorials show you how to use NAMD and VMD for biomolecular modeling.

DiMol2D

2007-02-22T09:00:06Z

Elomba:

[http://www.qft.iqfr.csic.es/DiMol2D/ DiMol2D] is a simple 2D Molecular Dynamics code with a
Java interfaces intended for educational purposes.

LAMMPS

2007-02-22T08:58:38Z

Elomba: New page: [http://lammps.sandia.gov/ LAMMPS] stands for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state m...

WIEN2K

2007-02-22T08:57:05Z

Elomba:

[http://www.wien2k.at/ Electronic structure calculations of solids]. The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. In DFT the local (spin) density approximation (LDA) or the improved version of the generalized gradient approximation (GGA) can be used. WIEN2k is an all-electron scheme including relativistic effects and has many features.

CPMD

2007-02-22T08:56:19Z

Elomba:

[http://www.cpmd.org/ Carr-Parrinello Molecular Dynamics] is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

VASP

2007-02-22T08:55:32Z

Elomba:

[http://cms.mpi.univie.ac.at/vasp/ Vienna Ab Initio Simulation Package] is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.

Materials modelling and computer simulation codes

2007-02-22T08:54:39Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]
*[[GROMACS]]: Classical MD
*[[X-PLOR]]
*[[VASP]]: Ab initio MD
*[[CPMD]]: Carr-Parrinello MD
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

Materials modelling and computer simulation codes

2007-02-22T08:54:12Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]
*[[GROMACS]]: Classical MD
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K]]: Electronic structure calculation in solids
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

Materials modelling and computer simulation codes

2007-02-22T08:53:30Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]
*[[GROMACS]]: Classical MD
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: Electronic structure calculation in solids]]
*[[NWCHEM]]: Computational Chemistry
*[[Dalton]]: Computational Chemistry

Dalton

2007-02-22T08:53:15Z

Elomba: Dalton: Computational Chemistry moved to Dalton

[http://www.kjemi.uio.no/software/dalton/dalton.html Dalton] is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.

Materials modelling and computer simulation codes

2007-02-22T08:52:48Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]
*[[GROMACS]]: Classical MD
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: Electronic structure calculation in solids]]
*[[NWCHEM]]: Computational Chemistry
*[[Dalton: Computational Chemistry]]

Materials modelling and computer simulation codes

2007-02-22T08:52:12Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD]]: Classical MD
*[[CHARMM]]
*[[GROMACS]]: Classical MD
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: Electronic structure calculation in solids]]
*[[NWCHEM: Computational Chemistry]]
*[[Dalton: Computational Chemistry]]

Materials modelling and computer simulation codes

2007-02-22T08:51:37Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian]]: Computational Chemistry
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD: Classical MD]]
*[[CHARMM]]
*[[GROMACS: Classical MD]]
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: Electronic structure calculation in solids]]
*[[NWCHEM: Computational Chemistry]]
*[[Dalton: Computational Chemistry]]

VMD

2007-02-22T08:51:08Z

Elomba:

[http://www.ks.uiuc.edu/Research/vmd/ A molecular visualization program] for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.

Main Page

2007-02-22T08:49:27Z

Elomba:

SklogWiki is a Wiki for the thermodynamics, statistical mechanics, and computer simulation of materials, community.
*[[History]]
*[[Classical thermodynamics]]
*[[Statistical mechanics]]
*[[Ideal gas]]
*[[Models]]
*[[Force fields]]
*[[Equations of state]]
*[[Integral equations]]
*[[Perturbation theory]]
*[[Ergodic hypothesis]]
*[[Path integral formulation]]
*[[Monte Carlo]]
*[[Molecular dynamics]]
*[[Materials modeling and Computer simulation codes]]
*[[Virial coefficients of real susbstances]]
*[[Virial coefficients of model systems]]
*[[Phase diagrams]]
*[[Liquid crystals]]
*[[Colloids]]
*[[Gels]]
*[[Water]]
*[[Proteins]]
*[[Mathematics]]
*[[Researchers and research groups]]
*[[Conferences]]

Main Page

2007-02-22T08:49:02Z

Elomba:

SklogWiki is a Wiki for the thermodynamics, statistical mechanics, and computer simulation of materials, community.
*[[History]]
*[[Classical thermodynamics]]
*[[Statistical mechanics]]
*[[Ideal gas]]
*[[Models]]
*[[Force fields]]
*[[Equations of state]]
*[[Integral equations]]
*[[Perturbation theory]]
*[[Ergodic hypothesis]]
*[[Path integral formulation]]
*[[Monte Carlo]]
*[[Molecular dynamics]]
*[[Computer simulation codes]]
*[[Virial coefficients of real susbstances]]
*[[Virial coefficients of model systems]]
*[[Phase diagrams]]
*[[Liquid crystals]]
*[[Colloids]]
*[[Gels]]
*[[Water]]
*[[Proteins]]
*[[Mathematics]]
*[[Researchers and research groups]]
*[[Conferences]]

Main Page

2007-02-22T08:48:38Z

Elomba:

SklogWiki is a Wiki for the thermodynamics, statistical mechanics, and computer simulation of materials, community.
*[[History]]
*[[Classical thermodynamics]]
*[[Statistical mechanics]]
*[[Ideal gas]]
*[[Models]]
*[[Force fields]]
*[[Equations of state]]
*[[Integral equations]]
*[[Perturbation theory]]
*[[Ergodic hypothesis]]
*[[Path integral formulation]]
*[[Monte Carlo]]
*[[Molecular dynamics]]
*[[Materials modeling and computer simulation codes]]
*[[Virial coefficients of real susbstances]]
*[[Virial coefficients of model systems]]
*[[Phase diagrams]]
*[[Liquid crystals]]
*[[Colloids]]
*[[Gels]]
*[[Water]]
*[[Proteins]]
*[[Mathematics]]
*[[Researchers and research groups]]
*[[Conferences]]

Materials modelling and computer simulation codes

2007-02-22T08:47:48Z

Elomba: Computer simulation codes moved to Materials modeling and Computer simulation codes: Lots of QC codes added

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian: Computational Chemistry]]
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD: Classical MD]]
*[[CHARMM]]
*[[GROMACS: Classical MD]]
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: Electronic structure calculation in solids]]
*[[NWCHEM: Computational Chemistry]]
*[[Dalton: Computational Chemistry]]

Dalton

2007-02-22T08:46:46Z

Elomba: New page: [http://www.kjemi.uio.no/software/dalton/dalton.html Dalton] is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties ...

Materials modelling and computer simulation codes

2007-02-22T08:46:17Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian: Computational Chemistry]]
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD: Classical MD]]
*[[CHARMM]]
*[[GROMACS: Classical MD]]
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: Electronic structure calculation in solids]]
*[[NWCHEM: Computational Chemistry]]
*[[Dalton: Computational Chemistry]]

Main Page

2007-02-22T08:45:46Z

Elomba:

SklogWiki is a Wiki for the thermodynamics, statistical mechanics, and computer simulation of materials, community.
*[[History]]
*[[Classical thermodynamics]]
*[[Statistical mechanics]]
*[[Ideal gas]]
*[[Models]]
*[[Force fields]]
*[[Equations of state]]
*[[Integral equations]]
*[[Perturbation theory]]
*[[Ergodic hypothesis]]
*[[Path integral formulation]]
*[[Monte Carlo]]
*[[Molecular dynamics]]
*[[Computer simulation codes]]
*[[Virial coefficients of real susbstances]]
*[[Virial coefficients of model systems]]
*[[Phase diagrams]]
*[[Liquid crystals]]
*[[Colloids]]
*[[Gels]]
*[[Water]]
*[[Proteins]]
*[[Mathematics]]
*[[Researchers and research groups]]
*[[Conferences]]

Main Page

2007-02-22T08:42:50Z

Elomba:

SklogWiki is a Wiki for the thermodynamics, statistical mechanics, and computer simulation of materials, community.
*[[History]]
*[[Classical thermodynamics]]
*[[Statistical mechanics]]
*[[Ideal gas]]
*[[Models]]
*[[Force fields]]
*[[Equations of state]]
*[[Integral equations]]
*[[Perturbation theory]]
*[[Ergodic hypothesis]]
*[[Path integral formulation]]
*[[Monte Carlo]]
*[[Molecular dynamics]]
*[[Materials Modeling and Computer simulation codes]]
*[[Virial coefficients of real susbstances]]
*[[Virial coefficients of model systems]]
*[[Phase diagrams]]
*[[Liquid crystals]]
*[[Colloids]]
*[[Gels]]
*[[Water]]
*[[Proteins]]
*[[Mathematics]]
*[[Researchers and research groups]]
*[[Conferences]]

Materials modelling and computer simulation codes

2007-02-22T08:41:14Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian: Computational Chemistry]]
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD: Classical MD]]
*[[CHARMM]]
*[[GROMACS: Classical MD]]
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: Electronic structure calculation in solids]]
*[[NWCHEM: Computational Chemistry]]

Materials modelling and computer simulation codes

2007-02-22T08:41:02Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian: Computational Chemistry]]
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD: Classical MD]]
*[[CHARMM]]
*[[GROMACS: Classical MD]]
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: Electronica structure calculation in solids]]
*[[NWCHEM: Computational Chemistry]]

DL POLY

2007-02-22T08:39:43Z

Elomba: New page: [http://www.cse.clrc.ac.uk/ccg/software/DL_POLY/index.shtml DL_POLY] is a general purpose serial and parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. ...

XCrysDen

2007-02-22T08:36:35Z

Elomba: New page: [http://www.xcrysden.org/ crystalline and molecular structure visualisation] program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures...

Materials modelling and computer simulation codes

2007-02-22T08:35:17Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[XCrysDen: Crystalline and molecular structure visualisation]]
*[[Gaussian: Computational Chemistry]]
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD: Classical MD]]
*[[CHARMM]]
*[[GROMACS: Classical MD]]
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: APW calculation in solids]]
*[[NWCHEM: Computational Chemistry]]

Materials modelling and computer simulation codes

2007-02-22T08:33:19Z

Elomba:

*[[DL_POLY: Molecular Simulation Package]]
*[[LAMMPS: Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[Gaussian: Computational Chemistry]]
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD: Classical MD]]
*[[CHARMM]]
*[[GROMACS: Classical MD]]
*[[X-PLOR]]
*[[VASP: Ab initio MD]]
*[[CPMD: Carr-Parrinello MD]]
*[[WIEN2K: APW calculation in solids]]
*[[NWCHEM: Computational Chemistry]]

Materials modelling and computer simulation codes

2007-02-22T08:32:27Z

Elomba:

*[[DL_POLY Molecular Simulation Package]]
*[[LAMMPS Molecular Dynamics Simulator]]
*[[DiMol2D: Molecular Dynamics Visualization]]
*[[VMD: Molecular Dynamics Visualization in 3D]]
*[[Gaussian Computational Chemistry]]
*[[Assisted Model Building with Energy Refinement (AMBER)]]
*[[NAMD Classical MD]]
*[[CHARMM]]
*[[GROMACS Classical MD]]
*[[X-PLOR]]
*[[VASP Ab initio MD]]
*[[CPMD Carr-Parrinello MD]]
*[[WIEN2K APW calculation in solids]]
*[[NWCHEM Computational Chemistry]]

VMD

2007-02-22T08:30:13Z

Elomba: New page: [http://www.ks.uiuc.edu/Research/vmd/ A molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.]

[http://www.ks.uiuc.edu/Research/vmd/ A molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting.]