Patch of class2 dihedral #1767
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Patch of class2 dihedral #1767
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Fix the nan problem when any two bonds are nearly parallel
Fix the NAN problem when any two bonds are nearly parallel
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@LucienPan0903 this pull request cannot be merged in the current form since it reverts changes to the master branch that were merged recently. Please correct it so that it only contains the changes that you intend to be added. |
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Hi Akohlmey, I have correct the file. |
Sorry, but not yet completely. There are still differences in whitespace: you are now deleting empty lines an have no EOL character at the end of the file. |
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Fixed now. Thank you! |
Great. Much appreciated. |
sjplimp
approved these changes
Nov 11, 2019
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Fix the NAN problem when any two bonds are nearly parallel
Summary
When any two bonds of the dihedral are nearly parallel, the costh12 costh13 costh23 will exceed the limit of [-1,1] slightly because of cut-off error, leading acos(costh12), acos(costh13) or acos(costh23) to be NAN.
Related Issues
If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases
fixes #221orcloses #135, when you want an issue to be automatically closed when the pull request is mergedAuthor(s)
Lucien Pan
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
This fix is backward compatibility
Implementation Notes
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