This is part of the colvar module |
Calculate the components of the simulation cell
The following input tells plumed to print the squared modulo of each of the three lattice vectors
cell: CELL aaa: COMBINE ARGthe input for this action is the scalar output from one or more other actions. =cell.ax,cell.ay,cell.az POWERScompulsory keyword ( default=1.0 ) the powers to which you are raising each of the arguments in your function =2,2,2 PERIODICcompulsory keyword if the output of your function is periodic then you should specify the periodicity of the function. =NO bbb: COMBINE ARGthe input for this action is the scalar output from one or more other actions. =cell.bx,cell.by,cell.bz POWERScompulsory keyword ( default=1.0 ) the powers to which you are raising each of the arguments in your function =2,2,2 PERIODICcompulsory keyword if the output of your function is periodic then you should specify the periodicity of the function. =NO ccc: COMBINE ARGthe input for this action is the scalar output from one or more other actions. =cell.cx,cell.cy,cell.cz POWERScompulsory keyword ( default=1.0 ) the powers to which you are raising each of the arguments in your function =2,2,2 PERIODICcompulsory keyword if the output of your function is periodic then you should specify the periodicity of the function. =NO PRINT ARGthe input for this action is the scalar output from one or more other actions. =aaa,bbb,ccc
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 |
NUMERICAL_DERIVATIVES | ( default=off ) calculate the derivatives for these quantities numerically |