Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
L
lammps
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Container Registry
Model registry
Operate
Environments
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
multiscale
lammps
Commits
cf3aee90
Commit
cf3aee90
authored
6 years ago
by
jrgissing
Browse files
Options
Downloads
Patches
Plain Diff
bond/react doc tweaks
parent
d1440425
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
doc/src/fix_bond_react.txt
+3
-3
3 additions, 3 deletions
doc/src/fix_bond_react.txt
with
3 additions
and
3 deletions
doc/src/fix_bond_react.txt
+
3
−
3
View file @
cf3aee90
...
...
@@ -69,8 +69,8 @@ Initiate complex covalent bonding (topology) changes. These topology
changes will be referred to as 'reactions' throughout this
documentation. Topology changes are defined in pre- and post-reaction
molecule templates and can include creation and deletion of bonds,
angles, dihedrals, impropers, bond
-
types, angle
-
types, dihedral
-
types,
atom
-
types, or atomic charges. In addition, reaction by-products or
angles, dihedrals, impropers, bond
types, angle
types, dihedral
types,
atom
types, or atomic charges. In addition, reaction by-products or
other molecules can be identified and deleted.
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.
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
molecule template of the reaction site before the reaction has
occurred 3) build a molecule template of the reaction site after the
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment