SCALEE: Difference between revisions
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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 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. | 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 [math]\displaystyle{ \lambda }[/math].
This parameter is only used if SCALEE[math]\displaystyle{ \ne }[/math]1.
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 SCALEE[math]\displaystyle{ \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
VCAIMAGES, IMAGES, NCORE IN IMAGE1