We installed HΦ, MODYLAS, NTChem, OpenMX, SALMON, SMASH on OCTOPUS
We installed the following softwares on OCTOPUS with a support of RIST. Please see this page for the detail.
|Open Ver.1 Rev.15
|ABINIT-MP is an application software which can perform efficient quantum chemical calculations of large molecules such as proteins based on the fragment molecular orbital (FMO) method. It includes graphical user interface system (named BioStation Viewer) to assist both preparation of input-data and analysis of ourput-data. The second-order perturbation calculation under a four-body fragment expansion (FMO4-MP2) is available as well.
|FrontFlow/blue (FFB) is a general-purpose flow solver, which is based on Large eddy simulation (LES) and capable of accurately predicting incompressible unsteady fluid-flows. FFB adopts the Finite Element Method (FEM) for the spatial discretization method, and can be applied to the prediction of flows in a complicated geometries and resulting sound such as those in a pump and a fan.
|FrontISTR is an open-source large-scale parallel finite element method (FEM) program for nonlinear structural analysis. Running on a note PC, PC clusters and supercomputers, FrontISTR provides innovative tools for practical and advanced structural analysis.
|GENESIS (Generalized-Ensemble Simulation System) is a suite of computer programs for carrying out large-scale parallel molecular dynamics (MD) simulations of biomolecular systems. Highly efficient parallelization algorithms are utilized enabling to simulate biomolecule dynamics for a wide range of size scales, from the single molecule level to huge systems consisting of hundreds of millions of atoms, such as in cellular environments. Moreover, simulation time scale can be extended using enhanced sampling algorithms.
|PHASE/0 is a first-principles electronic structure calculation program of the plane wave basis by the pseudopotential scheme based on the density functional theory (DFT). It can calculate total energy, charge density, density of states, band structures, and stable atomic structure.
Posted : September 07,2020