Scale box - Revision history

Miguel Caro at 11:41, 30 July 2021

2021-07-30T11:41:37Z

Miguel Caro: Miguel Caro moved page Rescale box to Scale box without leaving a redirect

2021-07-30T11:09:55Z

Miguel Caro moved page Rescale box to Scale box without leaving a redirect

Miguel Caro at 11:09, 30 July 2021

2021-07-30T11:09:38Z

Miguel Caro at 09:57, 30 July 2021

2021-07-30T09:57:25Z

Miguel Caro: Created page with "`rescale_box` defines whether the simulation box is rescaled during the course of a molecular dynamics simulation, according to some fixed box_scaling_factor|..."

2021-07-30T09:55:10Z

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|..."

New page

<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|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>

=== Summary ===

{| class="wikitable"
|+ Summary for <code>rescale_box</code> keyword
! style="text-align:left;"| Required/optional
! style="text-align:left;"| Type
! style="text-align:left;"| Accepted values
! style="text-align:left;"| Default
! style="text-align:left;"| See also
|-
| Optional
| Logical
| <code>.true.</code> or <code>.false.</code>
| <code>.false.</code>
| [[MD options]], <code>[[box_rescaling_factor]]</code>, <code>[[barostat]]</code>, <code>[[thermostat]]</code>
|}

=== Example ===

[[rescale_box]] = .true.
[[box_rescaling_factor]] = 1.2

← Older revision		Revision as of 11:41, 30 July 2021
Line 23:		Line 23:

	[[scale_box]] = .true.		[[scale_box]] = .true.
−	[[~~box_rescaling_factor~~]] = 1.2	+	[[box_scaling_factor]] = 1.2

← Older revision	Revision as of 11:09, 30 July 2021
(No difference)

@@ Line 1: / Line 1: @@
-<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|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):
+<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>
@@ Line 6: / Line 6: @@
 {| class="wikitable"
-|+ Summary for <code>rescale_box</code> keyword
+|+ Summary for <code>scale_box</code> keyword
 ! style="text-align:left;"| Required/optional
 ! style="text-align:left;"| Type
@@ Line 22: / Line 22: @@
 === Example ===
-  [[rescale_box]] = .true.
+  [[scale_box]] = .true.
   [[box_rescaling_factor]] = 1.2