forked from lijiext/lammps
61 lines
1.5 KiB
Plaintext
61 lines
1.5 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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compute tdpd/cc/atom command :h3
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[Syntax:]
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compute ID group-ID tdpd/cc/atom index :pre
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ID, group-ID are documented in "compute"_compute.html command
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tdpd/cc/atom = style name of this compute command
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index = index of chemical species (1 to Nspecies) :ul
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[Examples:]
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compute 1 all tdpd/cc/atom 2 :pre
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[Description:]
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Define a computation that calculates the per-atom chemical
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concentration of a specified species for each tDPD particle in a
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group.
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The chemical concentration of each species is defined as the number of
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molecules carried by a tDPD particle for dilute solution. For more
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details see "(Li2015)"_#Li2015a.
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[Output info:]
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This compute calculates a per-atom vector, which can be accessed by
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any command that uses per-atom values from a compute as input. See the
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"Howto output"_Howto_output.html doc page for an overview of LAMMPS
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output options.
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The per-atom vector values will be in the units of chemical species
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per unit mass.
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[Restrictions:]
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This compute is part of the USER-MESO package. It is only enabled if
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LAMMPS was built with that package. See the "Build
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package"_Build_package.html doc page for more info.
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[Related commands:]
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"pair_style tdpd"_pair_meso.html
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[Default:] none
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:line
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:link(Li2015a)
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[(Li2015)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143:
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014101 (2015). DOI: 10.1063/1.4923254
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