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

Tag: Molecular modeling


FHI-aims, the Fritz Haber Institute ab initio molecular simulations package is an all-electron, full-potential electronic structure code package for computational materials science, capable of modeling isolated molecules and periodic systems (solids, surfaces, etc.). It contains preconstructed hierarchical basis sets across the periodic table and can be used for structure optimization, ab initio molecular dynamics, prediction […]


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 […]


Turbomole is able to perform ground state calculations using standard methods, excited state calculations at different levels, geometry optimizations, transition state searches, molecular dynamics calculations and prediction of various properties and spectra (IR, UV/Vis, Raman, etc.). It comes with its own graphical user interface TmoleX. For more information on licensing options check here. Software Licence: […]


VlifeMDS is a full software suite used for molecular modeling and drug design. It can perform a variety of tasks from molecule drawing and visualization of molecular properties, homology modeling to high precision docking, 2D/3D QSAR prediction. Software Licence: Commercial OS: Windows and Linux Rate It:   Recent applications:   Is there a simulation software […]


YASARA is a molecular-modeling and simulation program with an intuitive user interface powered by PVL (Portable Vector Language), a new development framework that provides enhanced performance. PVL allows to visualize even the largest proteins and enables true interactive real-time simulations with highly accurate force fields on standard PCs, by making use of GPUs. You can […]



Gaussian is an electronic structure program, used to predict the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian can model also intermediates and transition structures which are difficult or impossible to observe experimentally. License: Commercial License OS: Linux, Mac, and Windows Rate It: […]



GAMESS is an ab-initio molecular quantum chemistry simulation softwareused to compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. It can also compute the energy hessian which permits prediction of vibrational frequencies, IR or Raman intensities. Solvent effects may be included by the discrete Effective Fragment potentials, or continuum models such as the […]


TeraChem one of the first molecular modeling and simulation software written from scratch, specifically designed with the CUDA architecture implemented on GPUs. It supports various DFT functionals, including the most popular functionals (BLYP, B3LYP, PBE, PBE0, etc), geometry optimization and transition state search, ab-initio molecular dynamics, time reversible Born-Oppenheimer dynamics. License: Commercial License OS: Linux […]


Schrödinger aims to provide integrated software solutions which range from general molecular modeling programs to a comprehensive suite of drug design software, as well as a well implemented package for materials research. License: Commercial License OS: Linux, Mac, and Windows Rate It:   Recent applications:   Is there a simulation software you know, but you […]

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