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algorithm options for TS finding #13

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joegair opened this issue Oct 6, 2023 · 3 comments
Closed

algorithm options for TS finding #13

joegair opened this issue Oct 6, 2023 · 3 comments
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bug Something isn't working documentation Improvements or additions to documentation duplicate This issue or pull request already exists enhancement New feature or request question Further information is requested wontfix This will not be worked on

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@joegair
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joegair commented Oct 6, 2023

It would be great if there was an option to turn on pre-optimization for nudged elastic band calculations via the SEQROW GUI. It would make sense to have a yes/no option under "TS search options > algorithm options".

Basically any structure that I draw in ChimeraX for a NEB-TS job will require pre-optimization, especially when I'm manually manipulating a reactant structure into a product structure (to preserve atom numbering).
@joegair joegair added bug Something isn't working documentation Improvements or additions to documentation duplicate This issue or pull request already exists enhancement New feature or request question Further information is requested wontfix This will not be worked on labels Oct 6, 2023
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ajs99778 commented Oct 6, 2023

Easy enough to do. The next version will have a checkbox that will add PreOpt True/False to Orca's neb block.

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ajs99778 commented Oct 9, 2023

toolshed version has been updated and now has this feature

@ajs99778 ajs99778 closed this as completed Oct 9, 2023
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joegair commented Oct 9, 2023

Awesome! Thanks Tony!

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