[ bookworm-backports ]
[ trixie ]
[ sid ]
[ 原始碼： atomes ]
套件：atomes-data（1.1.14-1.1）
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 CP2KTo 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.