Paketti: atomes-data (1.1.14-1.1)

[ Source: atomes  ]

atomic-scale 3D modeling toolbox (data)

Atomes is a tool box to analyze (physico-chemical properties calculations), visualize (atoms, bonds, colormaps, measurements, coordination polyedra ...) create (crystal builder, molecular library, surface creation and passivation ...) 3D atomistic models. Atomes offers a workspace capable of handling many projects opened simultaneously. The different projects in the workspace can exchange data: analysis results, atomic coordinates... Atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: Classical MD: DLPOLY and LAMMPS

 - ab-initio MD: CPMD and CP2K
 - QM-MM MD: CPMD and CP2K

To prepare the input files for these calculations is likely to be the key, and most complicated step towards MD simulations. Atomes offers a user-friendly assistant to help and guide the scientist step by step to achieve this crucial step.

This package contains data files for atomes.

Muut pakettiin atomes-data liittyvät paketit

• sug: atomes

  atomic-scale 3D modeling toolbox

• enh: atomes

  atomic-scale 3D modeling toolbox

Imuroi atomes-data

Imurointi kaikille saataville arkkitehtuureille

Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
all	1,116.8 kt	7,100.0 kt	[tiedostoluettelo]