SCALEE: Difference between revisions

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 $\lambda$ .

This parameter is only used if SCALEE $\neq$ 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 {TAG|SCALEE}} $\neq$ 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

@@ Line 10: / Line 10: @@
 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.
+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 ==