An open-source application for molecular dynamics. This application can perform molecular dynamics simulation of biopolymers and solvents consisting of a number of molecules/atoms. It implements a number of force field sets and algorithms, and supports parallel computing based on OpenMP. Java graphical user interface (GUI) is also included.
Program package for molecular dynamics simulation. This package includes various material parameters such as peptides, proteins, nuclear acids, carbohydrates, ligands etc., and can perform molecular dynamics simulation of biological macromolecule and cells. This package consists of software for input preparation, simulation, and analysis of results, and is widely used in pharmacy and biological science.
Payware for quantum chemical calculation based on the density functional theory. This application supports relativistic effects needed in treatment of transition-metal complexes and heavy elements, and can also treat effect of solvents with the method of COSMO and 3D-RISM. In addition to ordinal optical spectra, it can evaluate various spectra data such as NMR, atomic vibration, electron spin resonance, and nuclear quadrupole resonance (NQR).
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.
An application for multi-purpose structure analysis based on a finite-element method. This application can analyze static properties, dynamic response, and vibration response. It also can calculate nonlinear dynamics of thermal transport and stress/strain of structures. It implements various numerical algorithms and user can choose an appropriate algorithm to solve the problems. It supports parallel processing and has user customization option by its original program language.
An application for modeling and visualization of molecules for quantum chemical calculation. This application implements a construction of
molecular structures with classical molecular dynamics simulation and structure optimization by simple generic force fields, and a preparation of input files for applications of quantum chemical calculation such as Gaussian. A binary package for Windows XP is available, and informal packages for Windows 7, iPad, and Linux exist.
An application for simulating microstructures of alloys based on a phase-field method. This application can treat various problems in multi-component alloy systems such as solidification, solid-phase transition, and dynamics of crystal growth. Any required thermodynamic quantities can be obtained by calculating phase diagram or by direct coupling to the thermodynamic data calculated by other application.
An application program for lattice dynamics calculation of molecules, surfaces, and solids in various boundary conditions. It lays emphasis on analytic calculation of lattice dynamics while it can perform molecular dynamics simulation as well. It supports various force fields to treat ionic materials, organic materials, and metals. It also implements analytic derivatives of the second and third order for many force fields.
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.
A first-principles simulation program based on the pseudopotential method utilizing Gaussian basis sets. It can perform simulations based on Hartree-Fock and density functional theories. It can be run under Unix/Linux, and also provides a simple GUI for Windows. Binaries are distributed for a fee, but users can first try the evaluation copy.