FORTRAN-based software package developed by the Behler Group for implementing Behler-Parinello neural network potentials. Potentials can be constructed, evaluated, and used for molecular dynamics simulations using LAMMPS. The newest generation of neural network potentials that take into account long-range electrostatic interactions are implemented.
Software package to implement Behler-Parinello neural network potentials. Potentials can be trained from structure-energy/ interatomic forces/stress data, and molecular dynamics calculations using LAMMPS can also be performed using learned potentials. A prediction uncertainty measure can also be calculated simultaneously.
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.
Payware for the ab-initio quantum chemical calculation. This application preforms high-speed electronic structure calculation by introducing the RI approximation, and evaluates not only ground states but also excited states by various methods such as full RPA, TDDFT, CIS(D), CC2, ADC(2). It can also be used for evaluation of spectra data of infrared(IR), visible(Vis)/ultraviolet(UV), Raman, and circular dichroism spectroscopy.
An open-source application for modeling, visualization, and analysis of biomolecule systems such as proteins, nuclear acids, and lipid bilayers. This application visualizes biomolecules by reading Protein Data Bank (PDB) files. It supports various options in rendering and coloring of molecules, and also can animate the result of a molecular dynamics simulation.
Integrated applications for quantum chemical, molecular dynamics, and first-principles calculations. Users can perform all the operations necessary for simulation by mouse operation, from creating input files, to performing calculations, to analyzing and displaying results. It supports open source software such as GAMESS, NWChem, Gromacs, LAMMPS, Quantum ESPRESSO and OpenMX, as well as industry-standard software such as MOPAC and Gaussian.
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.
An open-source application for visualization of crystal structures and grid data that runs on most UNIX and UNIX-like platforms. This application can visualize calculation results from the following electronic structure packages: GAUSSIAN, CRYSTAL, Quantum Espresso (PWscf), WIEN2k, FHI98MD. Three-dimensional data such as electron densities and local potentials as well as Fermi surfaces can be visualized using this application.