PolyParGen

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  • Document quality 2 ★★☆

PolyParGen is a free web application that automatically generates OPLS force field for molecular dynamics calculations. It is possible to create OPLS-AA parameters of macromolecules such as fullerenes with complex crosslinking structures, graphene and cyclic molecules. The generated OPLS-AA force field parameter file in Gromacs format is automatically sent to users.

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EnSight

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  • Document quality 2 ★★☆

Payware for general-purpose visualization of outputs produced by various scientific computing solvers. This application visualizes simulation results of various applications, including ANSYS, for fluid dynamics, structure analysis, granular material analysis, solidification analysis and so on. It can treat large-scale data, and can make animation with various options such as flipbook animation, surface/contour moving, elastic load display, and modification display of mode shapes.

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ChemBio3D/Chem3D

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  • Document quality 2 ★★☆

A payware for modeling and visualizing molecules. This software includes a standard editor, ChemDraw, and can perform modeling from chemical structural formula. It implements structure optimization and molecular dynamics by molecular mechanics, and provides useful GUIs for MOPAC, Jaguar, GAMESS, and Gaussian. It can also perform spectroscopy analysis. It is included in high-end packages such as ChemBioOffice and ChemOffice.

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GaussView

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  • Document quality 2 ★★☆

An official Gaussian-series payware for molecular visualization. Must be used with Gaussian, the well-known software of quantum chemistry calculation. This application provides many functions such as molecular modeling, parameter setting, job management and visualization of calculation results. It also performs input file generation for Gaussian, and supports read/write of files with other formats such as Sybyl, Molden, PDB and CIF.

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FPLO

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  • Document quality 2 ★★☆

An application for first-principles calculation based on the all-electron method with localized bases. Compared with the standard all-electron method (the full-potential LAPW method), this application uses a less number of bases keeping accuracy of calculation, and realize high-speed electronic state calculation by the density functional method. This application also supports calculation for disordered structures by coherent potential approximation (CPA), relativistic effect, and the LSDA+U method.

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FHI-aims

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  • Document quality 2 ★★☆

An application for first-principles calculation based on all-electron calculation using atomic bases. This application can perform accurate electronic-state calculation for various physical systems. It supports a number of functional sets including hybrid functionals, and can support relativistic effects, many-body perturbation methods, and the GW method. It can treat over 100 elements, and keeps high efficiency in parallel calculation from a desktop machine to a high-performance parallel computer up to 10,000 CPUs.

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FEMME

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  • Document quality 3 ★★★

An application for micromagnetic simulation optimized for industrial use of magnetic device design. This application can simulate read-out/write-in by a disk head in a hard disk device, magnetic recording media, and spatial profiles of magnetization in MRAM devices. This application also implements long-time simulation by a Monte Carlo method, treatment of thermal noise, and modeling of granular structures.

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Jaguar

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  • Document quality 2 ★★☆

Payware for ab initio quantum chemical calculation. This application performs high-speed quantum chemical calculation based on the density functional, Hartree-Fock theory, and MP2 theories. It can perform structure optimization, spectrum analysis, evaluation of acid dissociation constants, and so on. It can treat excited states by using TDDFT and CIS. Maestro, an application for visualization produced by the same developer, provides a useful interface for Jaguar.

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VASP

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  • Document quality 3 ★★★
Program package for first-principles calculation based on PAW-type pseudo-potential. This package performs electronic-state calculation of various physical systems by density functional theory with high speed, and can be used for structure optimization, evaluation of response functions, and chemical reaction. There are many users in the world, and detailed information, manuals, and tutorials are well prepared.
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DMOL3

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  • Document quality 3 ★★★

An application for first-principles calculation based on density functional theory. This application is included in Material Sudio, and can evaluate electronic states and properties of various physical systems such as molecules, atomic clusters, crystals, and solid surfaces based on the all-electron method and the pseudopotential method. It can also be applied to evaluation of the chemical reaction such as catalysis and combustion reaction, and is optimized for large-scale parallel computing.

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