compute tdpd/cc/atom command — LAMMPS documentation

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# 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 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.

## Related commands

pair_style tdpd

## Default

none

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