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geometry optimisation with fixed dihedral #67

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xiki-tempula opened this issue Jan 22, 2022 · 4 comments
Open

geometry optimisation with fixed dihedral #67

xiki-tempula opened this issue Jan 22, 2022 · 4 comments
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duplicate This issue or pull request already exists enhancement New feature or request xtb Related to the upstream xtb dependency

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@xiki-tempula
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Is your feature request related to a problem? Please describe.

I'm interested in integrating the xTB into a package for the automatic procedure and it would be good if one could do a geometry optimisation with fixed dihedral using the xTB python interface.

This is an extension of #38

Describe the solution you'd like

The interface could mimic the openMM interface
@awvwgk
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awvwgk commented Jan 22, 2022 •
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Requires #54, #38

@awvwgk awvwgk added enhancement New feature or request xtb Related to the upstream xtb dependency labels Jan 22, 2022
@awvwgk
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awvwgk commented Jan 22, 2022 •
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Somebody has to come up with a stable API we can implement in C to drive geometry optimizations externally (this has to happen in xtb).

@xiki-tempula
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@awvwgk Do you mean a C API or a python API?

@awvwgk
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awvwgk commented Jan 22, 2022 •
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We have to implement it in a C API first.

@TyBalduf TyBalduf added the duplicate This issue or pull request already exists label Oct 14, 2022
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@xiki-tempula @awvwgk @TyBalduf