| This is part of the volumes module |
Calculate a vector from the input positions with elements equal to one when the positions are in a particular part of the cell and elements equal to zero otherwise
- Examples
- Glossary of keywords and components
- The atoms involved can be specified using
ATOMS | the group of atoms that you would like to investigate. For more information on how to specify lists of atoms see Groups and Virtual Atoms |
CENTER | the atom whose vicinity we are interested in examining. For more information on how to specify lists of atoms see Groups and Virtual Atoms |
- Or alternatively by using
ATOM | the atom whose vicinity we are interested in examining |
- Compulsory keywords
KERNEL | ( default=gaussian ) the type of kernel function to be used |
RADIUS | the switching function that tells us the extent of the sphereical region of interest |
- Options
SERIAL | ( default=off ) do the calculation in serial. Do not parallelize |
OUTSIDE | ( default=off ) calculate quantities for colvars that are on atoms outside the region of interest
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