\(\renewcommand{\AA}{\text{Å}}\)

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 the Howto output page 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 DPD-MESO package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

none

(Li2015) Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143: 014101 (2015). DOI: 10.1063/1.4923254