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Merge pull request #561 from v0i0/fix-airebo-various

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Fix Various AIREBO issues
This commit is contained in:
sjplimp
2017-07-13 13:10:42 -06:00
committed by GitHub
parent 3a46c34c2f e493b6a648
commit fc36754ca2
4 changed files with 755 additions and 422 deletions
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13
doc/src/pair_airebo.txt
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@ -15,12 +15,13 @@ pair_style rebo/omp command :h3
[Syntax:]
pair_style style cutoff LJ_flag TORSION_flag :pre
pair_style style cutoff LJ_flag TORSION_flag cutoff_min :pre
style = {airebo} or {airebo/morse} or {rebo}
cutoff = LJ or Morse cutoff (sigma scale factor) (AIREBO and AIREBO-M only)
LJ_flag = 0/1 to turn off/on the LJ or Morse term (AIREBO and AIREBO-M only, optional)
TORSION_flag = 0/1 to turn off/on the torsion term (AIREBO and AIREBO-M only, optional) :ul
TORSION_flag = 0/1 to turn off/on the torsion term (AIREBO and AIREBO-M only, optional)
cutoff_min = Start of the transition region of cutoff (sigma scale factor) (AIREBO and AIREBO-M only, optional) :ul
[Examples:]
@ -60,7 +61,7 @@ The AIREBO potential consists of three terms:
:c,image(Eqs/pair_airebo.jpg)
By default, all three terms are included. For the {airebo} style, if
the two optional flag arguments to the pair_style command are
the first two optional flag arguments to the pair_style command are
included, the LJ and torsional terms can be turned off. Note that
both or neither of the flags must be included. If both of the LJ an
torsional terms are turned off, it becomes the 2nd-generation REBO
@ -97,6 +98,12 @@ standard AIREBO potential, sigma_CC = 3.4 Angstroms, so with a scale
factor of 3.0 (the argument in pair_style), the resulting E_LJ cutoff
would be 10.2 Angstroms.
By default, the longer-ranged interaction is smoothly switched off
between 2.16 and 3.0 sigma. By specifying {cutoff_min} in addition
to {cutoff}, the switching can be configured to take place between
{cutoff_min} and {cutoff}. {cutoff_min} can only be specified if all
optional arguments are given.
The E_TORSION term is an explicit 4-body potential that describes
various dihedral angle preferences in hydrocarbon configurations.