cp2k

Quantum chemistry and solid state physics simulation software

brewmacoslinux

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About

Quantum chemistry and solid state physics software package

cp2k.psmpcp2k.ssmpcp2k.poptcp2k.sopt

Run a single-point energy calculation$ cp2k.psmp -i input.inp -o output.log

Perform molecular dynamics simulation$ cp2k.psmp -i md_simulation.inp -o md_results.log

Calculate electronic structure with Gaussian basis sets$ cp2k.psmp -i dft_calculation.inp -o dft_output.log