VASP TST tools

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

A package including patches and scripts for adding transition-state calculation to the first-principles calculation application VASP. This package adds new functions to VASP such as calculation of reaction paths, transition-state structures, and rate constants, as well as a set of scripts for setting up calculations and analyzing results. A program for the Bader analysis for atomic charge assignment is also included.

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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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VESTA

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

A piece of software for obtaining crystal structure and visualizing three-dimensional data that runs on Windows, Linux, and Mac OS X platforms. It can handle 30 structure data formats and 17 volumetric data formats for input, and 13 structure data formats and 6 volumetric data formats for output. It is distributed free of charge in binary format for noncommercial purposes.

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VisBAR

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆
A set of Python scripts for post-simulation data analysis of large-scale electronic state calculations. Currently the open script is ‘VisBAR Wave Batch’ that visualizes many wavefunctions, as isosurfaces, simultaneously. The script generates picture files in PNG and other formats from grid data files in the Gaussian cube format. Many data files can be treated in parallelism by MPI.
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VMD

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

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.

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VASP

  • Level of openness 0 ☆☆☆
  • 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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Vampire

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

An open-source application for micromagnetic simulation from an atomic scale to an micro-meter scale. This application can perform dynamical simulation of spins and phase-space search based on a Monte Calro method. This application can also treat complex systems such as antiferromagnets and alloys. The code is written in object-oriented programing, and is optimized for efficient parallel computing.

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