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Difference between revisions of "SCALEE"

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Usually the thermodynamic integration is carried out from the ideal gas to the liquid state.
 
Usually the thermodynamic integration is carried out from the ideal gas to the liquid state.
  
If the file {{TAG|DYNMATFULL}} exists, the second order Hessian matrix is added to the force and thermodynamic integration from a harmonic model can be carried out.
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If the file {{TAG|DYNMATFULL}} exists in the calculation directory and {TAG|SCALEE}}<math>\ne</math>1, the second order Hessian matrix is added to the force and thermodynamic integration from a harmonic model to a fully interacting system is carried out.
  
 
== Related Tags and Sections ==
 
== Related Tags and Sections ==

Revision as of 05:25, 30 March 2020

SCALEE = [real]
Default: SCALEE = 1 

Description: This tag specifies the scaling of the energies and forces.


For thermodynamic integration this parameter controls the coupling parameter .

This parameter is only used if SCALEE1.

Usually the thermodynamic integration is carried out from the ideal gas to the liquid state.

If the file DYNMATFULL exists in the calculation directory and {TAG|SCALEE}}1, the second order Hessian matrix is added to the force and thermodynamic integration from a harmonic model to a fully interacting system is carried out.

Related Tags and Sections

VCAIMAGES, IMAGES, NCORE IN IMAGE1