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simplify

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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} {stabilization} values = {no} or {yes} {group-ID} {xmax}
{no} = no reaction site stabilization {no} = no reaction site stabilization
{yes} = perform 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 {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 = mandatory argument indicating new reaction specification :l
react-ID = user-assigned name for the reaction :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. during the simulation.
The group-ID set using the {stabilization} keyword should be a The group-ID set using the {stabilization} keyword should be a
previously unused group-ID. The fix bond/react command creates a previously unused group-ID. It cannot be specified as 'all'. The fix
"dynamic group"_group.html of this name that excludes reacting atoms. bond/react command creates a "dynamic group"_group.html of this name
This dynamic group-ID should then be used by a subsequent system-wide that includes all non-reacting atoms. This dynamic group-ID should
time integrator, as shown in the second example above. It is currently 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 necessary to place the time integration command after the fix
bond/react command due to the internal dynamic grouping performed by bond/react command due to the internal dynamic grouping performed by
fix bond/react. fix bond/react.