LATTICE CONSTRAINTS: Difference between revisions
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{{TAGDEF|LATTICE_CONSTRAINTS|[logical][logical][logical]}} | {{TAGDEF|LATTICE_CONSTRAINTS|[logical][logical][logical]}} | ||
Description: The tag {{TAG|LATTICE_CONSTRAINTS}} determines whether the lattice dynamics are released ({{TAG|LATTICE_CONSTRAINTS}}=''.TRUE.'') in the given directions | Description: The tag {{TAG|LATTICE_CONSTRAINTS}} determines whether the lattice dynamics are released ({{TAG|LATTICE_CONSTRAINTS}}=''.TRUE.'') in the given directions in molecular dynamics calculations. | ||
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This tag requires three values for the <math>x</math>, <math>y</math> and <math>z</math> direction, respectively. | This tag requires three boolean values for the <math>x</math>, <math>y</math> and <math>z</math> direction of the lattice constants, respectively. By setting ''.TRUE.'' the lattice constant in the respective dimension is allowed to change. | ||
We recommend to use this tag for liquids in the isobaric-isothermal (NpT) ensemble in the following way: | |||
{{TAGBL|LATTICE_CONSTRAINTS}} = .FALSE. .FALSE. .TRUE. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 08:47, 6 April 2022
LATTICE_CONSTRAINTS = [logical][logical][logical]
Description: The tag LATTICE_CONSTRAINTS determines whether the lattice dynamics are released (LATTICE_CONSTRAINTS=.TRUE.) in the given directions in molecular dynamics calculations.
This tag requires three boolean values for the , and direction of the lattice constants, respectively. By setting .TRUE. the lattice constant in the respective dimension is allowed to change.
We recommend to use this tag for liquids in the isobaric-isothermal (NpT) ensemble in the following way:
LATTICE_CONSTRAINTS = .FALSE. .FALSE. .TRUE.