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Balík: atomes (1.2.0-1)

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atomic-scale 3D modeling toolbox

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 provides the binaries.

Ostatné balíky súvisiace s balíkom atomes

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Stiahnuť pre všetky dostupné architektúry
Architektúra Veľkosť balíka Nainštalovaná veľkosť Súbory
amd64 1,055.2 kB3,301.0 kB [zoznam súborov]
arm64 926.5 kB3,311.0 kB [zoznam súborov]
armhf 887.1 kB2,369.0 kB [zoznam súborov]
i386 1,020.1 kB3,276.0 kB [zoznam súborov]
ppc64el 1,048.6 kB3,695.0 kB [zoznam súborov]
riscv64 1,000.6 kB2,783.0 kB [zoznam súborov]
s390x 1,030.2 kB3,386.0 kB [zoznam súborov]