the scientific simulation, molecular modeling, and data analysis software directory

Tag: simulation


CP2K is a simulation software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K can be used also to perform molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, transition state optimization using NEB or dimer method. CP2K runs in parallel […]


Q-Chem is an ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. It has also a fully integrated graphic interface, IQmol which includes molecular builder, input generator, and visualization toolkit. Software Licence: Commercial OS: Windows, Linux, and Mac Rate It:   Recent applications:   Is there […]

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