compute tdpd/cc/atom command

Syntax

compute ID group-ID tdpd/cc/atom index
  • ID, group-ID are documented in compute command
  • tdpd/cc/atom = style name of this compute command
  • index = index of chemical species (1 to Nspecies)

Examples

compute 1 all tdpd/cc/atom 2

Description

Define a computation that calculates the per-atom chemical concentration of a specified species for each tDPD particle in a group.

The chemical concentration of each species is defined as the number of molecules carried by a tDPD particle for dilute solution. For more details see (Li2015).

Output info:

This compute calculates a per-atom vector, which can be accessed by any command that uses per-atom values from a compute as input. See Section 6.15 for an overview of LAMMPS output options.

The per-atom vector values will be in the units of chemical species per unit mass.

Restrictions

This compute is part of the USER-MESO package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.