Action: CELL

Module	colvar
Description	Usage
Get the components of the simulation cell

Output components

This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the value required from the list below.

Further details and examples

Get the components of the simulation cell

The following input tells plumed to print the squared modulo of each of the three lattice vectors

Click on the labels of the actions for more information on what each action computes

cellThe CELL action with label cell calculates the following quantities:
 Quantity   
 Type   
 Description  
cell.ax
scalar
the ax component of the cell matrix
cell.ay
scalar
the ay component of the cell matrix
cell.az
scalar
the az component of the cell matrix
cell.bx
scalar
the bx component of the cell matrix
cell.by
scalar
the by component of the cell matrix
cell.bz
scalar
the bz component of the cell matrix
cell.cx
scalar
the cx component of the cell matrix
cell.cy
scalar
the cy component of the cell matrix
cell.cz
scalar
the cz component of the cell matrix: CELLGet the components of the simulation cell More details
aaaThe COMBINE action with label aaa calculates the following quantities:
 Quantity   
 Type   
 Description  
aaa
scalar
a linear compbination:    COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=cell.ax,cell.ay,cell.az POWERS the powers to which you are raising each of the arguments in your function=2,2,2 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
bbbThe COMBINE action with label bbb calculates the following quantities:
 Quantity   
 Type   
 Description  
bbb
scalar
a linear compbination:    COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=cell.bx,cell.by,cell.bz POWERS the powers to which you are raising each of the arguments in your function=2,2,2 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
cccThe COMBINE action with label ccc calculates the following quantities:
 Quantity   
 Type   
 Description  
ccc
scalar
a linear compbination:    COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=cell.cx,cell.cy,cell.cz POWERS the powers to which you are raising each of the arguments in your function=2,2,2 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=aaa,bbb,ccc

Syntax

The following table describes the keywords and options that can be used with this action