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

Category: Molecular Modeling Software


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: […]


ACEMD is a molecular dynamics software optimized to run on NVIDIA graphics processing units (GPUs). It can read the popular CHARMM, AMBER, OPLS and Martini force field formats and can be used to simulate proteins, oligosaccharides, nucleic acids, and synthetic polymers. Its most basic version is free. Software Licence: Free and Commercial OS: Linux Rate […]


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 […]


GROMOS is one of the earliest software packages created in order to simulate bio macromolecules by molecular dynamics methodology. Software Licence: Free and Commercial OS: Windows Rate It:   Recent applications:   Is there a simulation software you know, but you didn’t find it on Suggest one!


GROMACS is one of the most popular software packages used to perform molecular dynamics simulations. It is designed for biochemical molecules like proteins, lipids and nucleic acids, but due to its increased speed of calculation it is frequently used to model non-biological systems like polymers. It supports parallel job runs and also CUDA-based GPU acceleration. […]


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 […]

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