diff --git a/doc/src/set.rst b/doc/src/set.rst index 1ca8168317..ca6e29b4c1 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -22,7 +22,7 @@ Syntax *volume* or *image* or *bond* or *angle* or *dihedral* or *improper* or *sph/e* or *sph/cv* or *sph/rho* or *smd/contact/radius* or *smd/mass/density* or *dpd/theta* or - *edpd/temp* or *edpd/cv* or *cc* or + *edpd/temp* or *edpd/cv* or *cc* or *epsilon* or *i_name* or *d_name* or *i2_name* or *d2_name* .. parsed-literal:: @@ -124,6 +124,7 @@ Syntax *cc* values = index cc index = index of a chemical species (1 to Nspecies) cc = chemical concentration of tDPD particles for a species (mole/volume units) + *epsilon* value = dielectric constant of the medium where the atoms reside *i_name* value = custom integer vector with name *d_name* value = custom floating-point vector with name *i2_name* value = column of a custom integer array with name @@ -489,6 +490,19 @@ attribute. An integer for "index" selects a chemical species (1 to Nspecies) where Nspecies is set by the atom_style command. The value for the chemical concentration must be >= 0.0. +Keyword *epsilon* sets the dielectric constant of a particle, +precily of the medium where the particle resides as defined by +the DIELECTRIC package. Currently, only +:doc:`atom_style dielectric ` defines particles with this +attribute. The value for the dielectric constant must be >= 0.0. +Note that the set command with this keyword will rescale +the particle charge accordingly so that the real charge +(e.g., as read from a data file) stays intact. To change +the real charges, one needs to use the set command with +the *charge* keyword. Care must be taken to ensure that +the real and scaled charges, and dielectric constants are +consistent. + Keywords *i_name*, *d_name*, *i2_name*, *d2_name* refer to custom per-atom integer and floating-point vectors or arrays that have been added via the :doc:`fix property/atom ` command. diff --git a/examples/PACKAGES/dielectric/in.confined b/examples/PACKAGES/dielectric/in.confined index 0bff4b2a1d..beb5b9a2b0 100644 --- a/examples/PACKAGES/dielectric/in.confined +++ b/examples/PACKAGES/dielectric/in.confined @@ -38,7 +38,7 @@ group ions type 2 3 group cations type 2 group anions type 3 -# set the dielectric constant of the medium where the ions belong +# set the dielectric constant of the medium where the ions reside set group cations epsilon ${epsilon2} set group anions epsilon ${epsilon2}