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Axel Kohlmeyer
2022-07-07 10:35:34 -04:00
parent b7457fe834
commit 4aa0132860
5 changed files with 18 additions and 26 deletions
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doc/src/pair_srp.rst
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@ -132,14 +132,14 @@ at the cutoff distance :math:`r_c`.
----------
Pair style *srp/react* interfaces the pair style *srp* with the
bond breaking and formation mechanisms provided by fix *bond/break*
and fix *bond/create*, respectively. When using this pair style, whenever a
bond breaking (or formation) reaction occurs, the corresponding fictitious
particle is deleted (or inserted) during the same simulation time step as
the reaction. This is useful in the simulation of reactive systems involving
large polymeric molecules :ref:`(Palkar) <Palkar>` where the segmental repulsive
potential is necessary to minimize topological violations, and also needs to be
Pair style *srp/react* interfaces the pair style *srp* with the
bond breaking and formation mechanisms provided by fix *bond/break*
and fix *bond/create*, respectively. When using this pair style, whenever a
bond breaking (or formation) reaction occurs, the corresponding fictitious
particle is deleted (or inserted) during the same simulation time step as
the reaction. This is useful in the simulation of reactive systems involving
large polymeric molecules :ref:`(Palkar) <Palkar>` where the segmental repulsive
potential is necessary to minimize topological violations, and also needs to be
turned on and off according to the progress of the reaction.
----------
@ -204,5 +204,5 @@ Chem Phys, 136 (13) 134903, 2012.
.. _Palkar:
**(Palkar)** Palkar V, Kuksenok O, J. Phys. Chem. B, 126 (1), 336-346, 2022
**(Palkar)** Palkar V, Kuksenok O, J. Phys. Chem. B, 126 (1), 336-346, 2022