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Bond/react: custom constraint #2760
Merged
akohlmey
merged 13 commits into
lammps:master
from
jrgissing:bond/react-custom_constraint
May 14, 2021
Merged
Bond/react: custom constraint #2760
akohlmey
merged 13 commits into
lammps:master
from
jrgissing:bond/react-custom_constraint
May 14, 2021
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constraints can be grouped logically with curly brackets now, instead of parentheses
restores backward compatibility as well
restore original docs
…issing/lammps into bond/react-custom_constraint
akohlmey
reviewed
May 12, 2021
akohlmey
reviewed
May 12, 2021
sjplimp
approved these changes
May 13, 2021
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Summary
Add a 'custom' constraint option to bond/react. This constraint leverages LAMMPS' built-in variable framework to enable flexible reaction constraints in the form of variable expressions, including two special functions that sum or average atom-style variables over the reaction site.
For example, reaction probability can now depend on potential energy terms, the absolute coordinates of the reaction site, or any other simulation data available to equal- or atom-style variables.
Related Issue(s)
none
Author(s)
JG
Licensing
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
Backward Compatibility
Implementation Notes
Post Submission Checklist
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