Difference between revisions of "Scale box"
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Miguel Caro (talk | contribs) (Created page with "<code>rescale_box</code> defines whether the simulation box is rescaled during the course of a molecular dynamics simulation, according to some fixed box_scaling_factor|...") |
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| − | <code>[[ | + | <code>[[scale_box]]</code> defines whether the simulation box is rescaled during the course of a molecular dynamics simulation, according to some fixed [[box_scaling_factor|scaling factors]]. The general transformation is as follows (with the value of the scaling factors and whether they are fully independent from each other determined by the <code>[[box_scaling_factor]]</code> keyword): |
<math>\textbf{v}' = [[1+t_{xx}, t_{xy}, t_{xz}], [t_{yx}, 1+t_{yy}, t_{yz}], [t_{zx}, t_{zy}, 1+t_{zz}]] \, \textbf{v}.</math> | <math>\textbf{v}' = [[1+t_{xx}, t_{xy}, t_{xz}], [t_{yx}, 1+t_{yy}, t_{yz}], [t_{zx}, t_{zy}, 1+t_{zz}]] \, \textbf{v}.</math> | ||
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{| class="wikitable" | {| class="wikitable" | ||
| − | |+ Summary for <code> | + | |+ Summary for <code>scale_box</code> keyword |
! style="text-align:left;"| Required/optional | ! style="text-align:left;"| Required/optional | ||
! style="text-align:left;"| Type | ! style="text-align:left;"| Type | ||
| Line 17: | Line 17: | ||
| <code>.true.</code> or <code>.false.</code> | | <code>.true.</code> or <code>.false.</code> | ||
| <code>.false.</code> | | <code>.false.</code> | ||
| − | | [[MD options]], <code>[[ | + | | [[MD options]], <code>[[box_scaling_factor]]</code>, <code>[[barostat]]</code>, <code>[[thermostat]]</code> |
|} | |} | ||
=== Example === | === Example === | ||
| − | [[ | + | [[scale_box]] = .true. |
| − | [[ | + | [[box_scaling_factor]] = 1.2 |
Latest revision as of 11:41, 30 July 2021
scale_box defines whether the simulation box is rescaled during the course of a molecular dynamics simulation, according to some fixed scaling factors. The general transformation is as follows (with the value of the scaling factors and whether they are fully independent from each other determined by the box_scaling_factor keyword):
[math]\displaystyle{ \textbf{v}' = [[1+t_{xx}, t_{xy}, t_{xz}], [t_{yx}, 1+t_{yy}, t_{yz}], [t_{zx}, t_{zy}, 1+t_{zz}]] \, \textbf{v}. }[/math]
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | Logical | .true. or .false.
|
.false.
|
MD options, box_scaling_factor, barostat, thermostat
|
Example
scale_box = .true. box_scaling_factor = 1.2
