Package for performing ab-initio quantum-mechanical MD using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing.
VASP Data Viewer is a visualization program for examining output files generated by the quantum chemistry package VASP.
VB2000 is an ab initio electronic structure package for performing modern Valence Bond (VB) calculations based on a highly efficient VB algorithm - the so called Algebrant Algorithm. It has also a general implementation of the Group Function (GF) Theory, in which a large molecule is described in terms of its constituent parts of physically identifiable "electron groups". It can be used as a stand-alone program, or as a plug-in module for GAMESS and Gaussian.
VEGA was developed to create a bridge between most of the molecular software packages, like BioDock, Quanta/CHARMm, Insight II, MoPac, etc. In this tool have been also implemented some features that are useful to analyze, display and manage the 3D structures of molecules.
Vibrate is a program for visualizing the normal vibrational modes of a molecule. Vibrate can read files generated by Mopac, Gaussian (G92 and G94), and HONDO and display the computed vibrational spectrum.
Viewmol is an open source graphical front end for computational chemistry programs. It can be used to build molecules, trace a geometry optimisation or MD trajectory, show vibrations, draw IR or Raman spectra, MO energy diagrams, and much more.
VMD is a program for visualization and analysis of the results of computational chemistry and molecular dynamics calculations. It can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation.
VolSurf is a computational procedure to produce 2D molecular descriptors from 3D molecular interaction energy grid maps. The basic idea of VolSurf is to compress the information present in 3D maps into a few 2D numerical descriptors which are very simple to understand and to interpret.
Wat2ions uses the electrostatic potential map pre-computed by DelPhi to replace a certain number of the water molecules of the bath, surrounding a solvated macromolecule, with ions. The new coordinates are output to a PDB file.
WebMO is a WWW-based interface to Gamess, Gausssian, Molpro, Mopac, Nwchem, Qchem, and Tinker for setting up, submitting, and visualizing results of computational chemistry jobs.