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Aplicacións

vtst-tools

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FinisTerraeII

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Descrición


Vasp TST Tools

Vtst-tools contains source code and scripts for finding saddle points and evaluating transition state theory (TST) rate constants with VASP.

Three saddle point finding methods and a couple other tools have been implemented to work with the VASP code. These methods are the

  • Nudged Elastic Band: method for finding reaction pathways between two stable states.
  • Dimer: method for finding reaction pathways when only one state is known.
  • Lanczos: provides an alternative way to find the lowest mode and find saddle points.
  • Optimizers: provides an alternative way to find the lowest mode and find saddle points.
  • Dynamical Matrix: uses finite difference to find normal modes and reaction prefactors.

Guía de uso


Please use the following module commands:

module av vtst-tools

Check the vtst-tools available versions

module help vtst-tools

Get a brief server specific user guide

module load vtst-tools

Load default version environment

module load vtst-tools/<version>

Load specific version environment

URL Manual

Soporte


Ante calquera dúbida ou problema co uso deste paquete de software diríxase a aplicacions@cesga.es