# VASP

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

VASP Data Viewer is a visualization program for examining output files generated by the quantum chemistry package VASP.

# VB2000

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

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

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

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

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

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

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

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.