tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update pair_coul.rst

Browse Source
This commit is contained in:
Jacob Gissinger
2024-08-06 00:29:00 -04:00
parent 5d5303b59e
commit f956fb1059
1 changed files with 16 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
doc/src/pair_coul.rst
View File

@ -93,12 +93,19 @@ Syntax
pair_style coul/long cutoff
pair_style coul/wolf alpha cutoff
pair_style coul/streitz cutoff keyword alpha
* cutoff = global cutoff for Coulombic interactions
* kappa = Debye length (inverse distance units)
* alpha = damping parameter (inverse distance units)
.. code-block:: LAMMPS
pair_style tip4p/cut otype htype btype atype qdist cutoff
pair_style tip4p/long otype htype btype atype qdist cutoff
* cutoff = global cutoff for Coulombic interactions
* kappa = Debye length (inverse distance units)
* alpha = damping parameter (inverse distance units)
* otype,htype = atom types (numeric or type label) for TIP4P O and H
* btype,atype = bond and angle types (numeric or type label) for TIP4P waters
* qdist = distance from O atom to massless charge (distance units)
Examples
""""""""
@ -138,6 +145,12 @@ Examples
pair_style tip4p/long 1 2 7 8 0.15 10.0
pair_coeff * *
labelmap atom 1 OW 2 HW
labelmap bond 1 HW-OW
labelmap angle 1 HW-OW-HW
pair_style tip4p/cut OW HW HW-OW HW-OW-HW 0.15 12.0
pair_coeff * *
Description
"""""""""""