Пакет: cp2k-data (5.1-3)

Ab Initio Molecular Dynamics (data files)

CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-inito molecular dynamics (AIMD) simulations.

This package contains basis sets, pseudopotentials and force-field parameters.