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VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (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. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP). These pseudopotentials allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous groundstate.

Current Version:   4.4

License Type:   Not Free

Home Site:

Source Code Availability:   Yes (Fortran 90 code)

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   No

Targeted Platforms:

Various UNIX systems, such as Cray, IBM, SGI, DEC, T3D/E, and Linux

Software/Hardware Requirements:

At present, the author only support Portland Group Fortran Compiler. It is also Reported to work on Linux using the NAGWare f90 compiler version 2.2. But the authors can not support this yet.

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