68 lines
1.5 KiB
ReStructuredText
68 lines
1.5 KiB
ReStructuredText
.. index:: compute tdpd/cc/atom
|
|
|
|
compute tdpd/cc/atom command
|
|
============================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
compute ID group-ID tdpd/cc/atom index
|
|
|
|
* ID, group-ID are documented in :doc:`compute <compute>` command
|
|
* tdpd/cc/atom = style name of this compute command
|
|
* index = index of chemical species (1 to Nspecies)
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
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 :ref:`(Li2015) <Li2015a>`.
|
|
|
|
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
|
|
:doc:`Howto output <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 :doc:`Build package <Build_package>` page for more info.
|
|
|
|
Related commands
|
|
""""""""""""""""
|
|
|
|
:doc:`pair_style tdpd <pair_mesodpd>`
|
|
|
|
Default
|
|
"""""""
|
|
|
|
none
|
|
|
|
----------
|
|
|
|
.. _Li2015a:
|
|
|
|
**(Li2015)** Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143:
|
|
014101 (2015). DOI: 10.1063/1.4923254
|