CELL

This is part of the colvar module

Calculate the components of the simulation cell

Examples

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

contract shortcuts

cell: CELL The CELL action with label cell calculates the following quantities:

 Quantity   
 Description  
cell.ax
the ax component of the cell matrix
cell.ay
the ay component of the cell matrix
cell.az
the az component of the cell matrix
cell.bx
the bx component of the cell matrix
cell.by
the by component of the cell matrix
cell.bz
the bz component of the cell matrix
cell.cx
the cx component of the cell matrix
cell.cy
the cy component of the cell matrix
cell.cz
the cz component of the cell matrix


aaa: COMBINE 
ARG
compulsory keyword 
the values input to this function 
=cell.ax,cell.ay,cell.az 
POWERS
compulsory keyword ( default=1.0 )
the powers to which you are raising each of the arguments in your function 
=2,2,2 
PERIODIC
compulsory keyword 
if the output of your function is periodic then you should specify the periodicity
of the function. 
=NO The COMBINE action with label aaa calculates a single scalar value
bbb: COMBINE 
ARG
compulsory keyword 
the values input to this function 
=cell.bx,cell.by,cell.bz 
POWERS
compulsory keyword ( default=1.0 )
the powers to which you are raising each of the arguments in your function 
=2,2,2 
PERIODIC
compulsory keyword 
if the output of your function is periodic then you should specify the periodicity
of the function. 
=NO The COMBINE action with label bbb calculates a single scalar value
ccc: COMBINE 
ARG
compulsory keyword 
the values input to this function 
=cell.cx,cell.cy,cell.cz 
POWERS
compulsory keyword ( default=1.0 )
the powers to which you are raising each of the arguments in your function 
=2,2,2 
PERIODIC
compulsory keyword 
if the output of your function is periodic then you should specify the periodicity
of the function. 
=NO The COMBINE action with label ccc calculates a single scalar value
PRINT 
ARG
compulsory keyword 
the labels of the values that you would like to print to the file 
=aaa,bbb,ccc The PRINT action with label 

cell: CELL The CELL action with label cell calculates the following quantities:

 Quantity   
 Description  
cell.ax
the ax component of the cell matrix
cell.ay
the ay component of the cell matrix
cell.az
the az component of the cell matrix
cell.bx
the bx component of the cell matrix
cell.by
the by component of the cell matrix
cell.bz
the bz component of the cell matrix
cell.cx
the cx component of the cell matrix
cell.cy
the cy component of the cell matrix
cell.cz
the cz component of the cell matrix


PRINT 
ARG
compulsory keyword 
the labels of the values that you would like to print to the file 
=aaa,bbb,ccc The PRINT action with label 
Glossary of keywords and components

Description of components

By default this Action calculates the following quantities. These quantities can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the quantity required from the list below.


 Quantity   
 Description    

 ax  
the ax component of the cell matrix   

 ay  
the ay component of the cell matrix   

 az  
the az component of the cell matrix   

 bx  
the bx component of the cell matrix   

 by  
the by component of the cell matrix   

 bz  
the bz component of the cell matrix   

 cx  
the cx component of the cell matrix   

 cy  
the cy component of the cell matrix   

 cz  
the cz component of the cell matrix   

Options



 NUMERICAL_DERIVATIVES  
( default=off ) calculate the derivatives for these quantities numerically