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bond/react doc tweaks

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jrgissing 2018-12-03 20:12:38 -07:00
parent d14404254e
commit cf3aee9083
1 changed files with 3 additions and 3 deletions
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doc/src/fix_bond_react.txt
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@ -69,8 +69,8 @@ Initiate complex covalent bonding (topology) changes. These topology
changes will be referred to as 'reactions' throughout this changes will be referred to as 'reactions' throughout this
documentation. Topology changes are defined in pre- and post-reaction documentation. Topology changes are defined in pre- and post-reaction
molecule templates and can include creation and deletion of bonds, molecule templates and can include creation and deletion of bonds,
angles, dihedrals, impropers, bond-types, angle-types, dihedral-types, angles, dihedrals, impropers, bond types, angle types, dihedral types,
atom-types, or atomic charges. In addition, reaction by-products or atom types, or atomic charges. In addition, reaction by-products or
other molecules can be identified and deleted. other molecules can be identified and deleted.
Fix bond/react does not use quantum mechanical (eg. fix qmmm) or Fix bond/react does not use quantum mechanical (eg. fix qmmm) or
@ -80,7 +80,7 @@ probabilistic criteria to effect predetermined topology changes in
simulations using standard force fields. simulations using standard force fields.
This fix was created to facilitate the dynamic creation of polymeric, This fix was created to facilitate the dynamic creation of polymeric,
amorphous or highly-crosslinked systems. A suggested workflow for amorphous or highly cross-linked systems. A suggested workflow for
using this fix is: 1) identify a reaction to be simulated 2) build a using this fix is: 1) identify a reaction to be simulated 2) build a
molecule template of the reaction site before the reaction has molecule template of the reaction site before the reaction has
occurred 3) build a molecule template of the reaction site after the occurred 3) build a molecule template of the reaction site after the