| This is part of the multicolvar module |
Calculate functions of the density of atoms as a function of the box. This allows one to calculate the number of atoms in half the box.
- The atoms involved can be specified using
| SPECIES | this keyword is used for colvars such as coordination number. In that context it specifies that plumed should calculate one coordination number for each of the atoms specified. Each of these coordination numbers specifies how many of the other specified atoms are within a certain cutoff of the central atom. |
- Options
| NUMERICAL_DERIVATIVES | ( default=off ) calculate the derivatives for these quantities numerically |
| NOPBC | ( default=off ) ignore the periodic boundary conditions when calculating distances |
| SERIAL | ( default=off ) do the calculation in serial. Do not parallelize |
| LOWMEM | ( default=off ) lower the memory requirements |
| TIMINGS | ( default=off ) output information on the timings of the various parts of the calculation |
| VERBOSE | ( default=off ) write a more detailed output
|
- Examples
The following example calculates the number of atoms in one half of the simulation box.
DENSITY SPECIES=1-100 LABEL=d
AROUND ARG=d XLOWER=0.0 XUPPER=0.5 LABEL=d1
PRINT ARG=d1.* FILE=colvar1 FMT=%8.4f
1.8.10 
