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Difference between revisions of "SCALEE"

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 ${\displaystyle \lambda }$.

This parameter is only used if SCALEE${\displaystyle \neq }$1.

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

If the file DYNMATFULL exists, the second order Hessian matrix is added to the force and thermodynamic integration from a harmonic model can be carried out.