mirror of
https://git.FreeBSD.org/ports.git
synced 2025-01-20 08:27:15 +00:00
13 lines
753 B
Plaintext
13 lines
753 B
Plaintext
CP2K is a quantum chemistry and solid state physics software package that can
|
|
perform atomistic simulations of solid state, liquid, molecular, periodic,
|
|
material, crystal, and biological systems. CP2K provides a general framework for
|
|
different modeling methods such as DFT using the mixed Gaussian and plane waves
|
|
approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2,
|
|
RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force
|
|
fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics,
|
|
metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level
|
|
spectroscopy, energy minimization, and transition state optimization using NEB
|
|
or dimer method.
|
|
|
|
WWW: https://www.cp2k.org/
|