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update of DIELECTRIC package documentation and examples

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ali
2022-08-05 11:25:03 -05:00
parent 1e1311cf40
commit b3fa2b7c4f
5 changed files with 84 additions and 34 deletions
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6
examples/PACKAGES/dielectric/README
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@ -2,7 +2,7 @@ This folder contains some example data and input scripts for the DIELECTRIC pack
Nguyen TD, Li H, Bagchi D, Solis FJ, Olvera de la Cruz, Incorporating surface polarization effects into large-scale coarse-grained molecular dynamics simulation, Computer Physics Communications 2019, 241, 80--91.
- data.confined : two point opposite charges confined between two interfaces (epsilon1=2/epsilon2=10/epsilon2=2)
- data.confined : two point opposite charges confined between two interfaces (epsilon2=2/epsilon1=10/epsilon2=2)
- data.sphere : two point opposite charges outside a spherical interface (epsilon_in=1/epsilon2=10)
- in.confined : read in data.confined
@ -40,3 +40,7 @@ where
* curvature: surface mean curvature at the patch.
For example, for spherical interfaces, curvature = 1/spherical radius.
For planar interfaces, curvature = 0.
Note that the properties normx, normy, normz, area_per_patch, ed, em, and curvature are not
used for the non-interface beads. epsilon is used to scale the charge of any non-interface
ion, see the documentation for pair styles with the dielectric suffix and fix polarize.

2
examples/PACKAGES/dielectric/in.confined
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@ -7,7 +7,7 @@
# Dielectric constants can be set to be different from the input data file
variable epsilon1 index 20
variable epsilon2 index 8
variable epsilon2 index 10 # must be the same as the local epsilon defined in data.confined
variable data index data.confined