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simplify

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This commit is contained in:
jrgissing
2018-05-13 12:14:15 -06:00
parent e076d08ee9
commit a449488b1d
1 changed files with 6 additions and 5 deletions
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11
doc/src/fix_bond_react.txt
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@ -24,7 +24,7 @@ common_keyword = {stabilization} :l
{stabilization} values = {no} or {yes} {group-ID} {xmax}
{no} = no reaction site stabilization
{yes} = perform reaction site stabilization
{group-ID} = user-assigned ID of an internally-created dynamic group that excludes reacting atoms, and can be used by a subsequent time integration fix such as nvt, npt, or nve (cannot be 'all')
{group-ID} = user-assigned ID for all non-reacting atoms (group created internally)
{xmax} = xmax value that is used by an internally created "nve/limit"_fix_nve_limit.html integrator :pre
react = mandatory argument indicating new reaction specification :l
react-ID = user-assigned name for the reaction :l
@ -100,10 +100,11 @@ typically be set to the maximum distance that non-reacting atoms move
during the simulation.
The group-ID set using the {stabilization} keyword should be a
previously unused group-ID. The fix bond/react command creates a
"dynamic group"_group.html of this name that excludes reacting atoms.
This dynamic group-ID should then be used by a subsequent system-wide
time integrator, as shown in the second example above. It is currently
previously unused group-ID. It cannot be specified as 'all'. The fix
bond/react command creates a "dynamic group"_group.html of this name
that includes all non-reacting atoms. This dynamic group-ID should
then be used by a subsequent system-wide time integrator such as nvt,
npt, or nve, as shown in the second example above. It is currently
necessary to place the time integration command after the fix
bond/react command due to the internal dynamic grouping performed by
fix bond/react.