ORCA

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

An open-source application of semi-empirical/ab-initio quantum chemical calculation that comes under an academic license. It performs various quantum chemical calculations based on Hartree-Fock theory, density functional theory, and configuration interaction theory, yielding electronic states and enabling structure optimization and molecular spectrum analysis. Molecular dynamics calculation based on the QM/MM method is also possible by using this software in combination with GROMACS.

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FieldView

  • Level of openness 0 ☆☆☆
  • Document quality 2 ★★☆

Payware for visualization mainly of fluid dynamics simulation. This application can treat large-scale and non-steady data, and supports various solvers and mesh types. It implements all the functions needed for evaluation of scalar and vector fields, and also implements auto evaluation and customization by using scripts as well as sophisticated visualization such as synchronized animation between several data.

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SALMON

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Photo-excited electron dynamics simulator based on time-dependent density functional theory using real-time, real-space grids. It can perform calculations of linear photo-response and nonlinear photo-response to pulse radiation in a variety of systems including isolated systems, periodic systems, interfaces/surfaces, etc. It can perform massively parallel calculations in systems consisting of thousands of atoms, and it can also perform multiscale simulation of electron-electromagnetic field-coupled dynamics.

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STATE

  • Level of openness 1 ★☆☆
  • Document quality 2 ★★☆

STATE is a first-principles plane-wave pseudo-potential code. It provides electronic state calculations and molecular dynamics simulations. This code is suitable for simulating chemical reactions at solid surfaces and solid–liquid interfaces, i.e., It is able to investigate reaction paths and activation barriers of chemical processes at interfaces. It can also include Van der Waals corrections to conventional density functional theory.

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MOPAC

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

An open-source application for semi-empirical quantum chemical calculation based on NDDO (neglect of diatomic differential overlap) approximation. This program calculates, for a given molecule or a crystal, molecular orbits and atomic forces, as well as vibration spectra, thermal quantities (heat of formation etc.), isotopic exchange effect, force constant, and so on. It can also treat radicals and ions.

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wxMacMolPlt

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

An open-source application for visualization developed for input and output of GAMESS. This application supports various types of input formats such as GAMESS, XYZ, MolDel, pdb, and CML as well as input by GUI and the Z-matrix format. It can visualize molecular orbitals, electron densities, electrostatic potentials, and normal modes, and can output results into various formats.

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Mm2cML

  • Level of openness 0 ☆☆☆
  • Document quality 2 ★★☆

Mm2cML is a web application that structure files can be generated from molecular model images. By carrying out three-dimensional reconstruction using OpenMVG and OpenMVS from molecular model images photographed by smartphones or digital cameras, and arranging atoms on the basis of them, users can obtain structure files (CML format) usable for molecular simulation. The simulation can be carried out on the basis of the structure examined using the molecular model in the real world.

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feram

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

A fast molecular dynamics simulator for ferroelectrics. This simulator can execute molecular dynamics calculations quickly by dealing with dipole interaction efficiently. It can simulate the physical property of microscopic ferroelectric thin film of tens of nanometers, which is important in FeRAM(Ferroelectric Random Access Memory), controlling the shapes and effects of inactivated layers.

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NWChem

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

An open-source application for general-purpose quantum chemical calculation, laying emphasis on excited states and time evolution. It is based on time-dependent density functional theory (TDDFT) and the QM/MM calculation. It enables efficient massive parallel computing up to one hundred thousands processes. It supports the relativistic effect and offers the basis choice between the Gaussian basis and the plane-wave basis.

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VASPsol

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Application for performing first-principles simulations with an implicit solvent model. The code is released as a patch to VASP. The user can perform molecular dynamics as well as reaction analysis using e.g., nudged elastic band method.

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