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Jacob Gissinger 2022-11-11 17:25:49 -05:00
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doc/src/fix_bond_react.rst
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@ -520,6 +520,8 @@ example, the molecule fragment could consist of only the backbone
atoms of a polymer chain. This constraint can be used to enforce a
specific relative position and orientation between reacting molecules.
.. versionchanged:: TBD
The constraint of type "custom" has the following syntax:
.. parsed-literal::
@ -635,6 +637,8 @@ eligible reaction only occurs if the random number is less than the
fraction. Up to :math:`N` reactions are permitted to occur, as optionally
specified by the *max_rxn* keyword.
.. versionadded:: TBD
The *rate_limit* keyword can enforce an upper limit on the overall
rate of the reaction. The number of reaction occurences is limited to
Nlimit within an interval of Nsteps timesteps. No reactions are
@ -660,6 +664,8 @@ charges are updated to those specified by the post-reaction template
fragment defined in the pre-reaction molecule template. In this case,
only the atomic charges of atoms in the molecule fragment are updated.
.. versionadded:: TBD
The *rescale_charges* keyword can be used to ensure the total charge
of the system does not change as reactions occur. When the argument is
set to *yes*\ , a fixed value is added to the charges of post-reaction