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feat: drivenMD setup and testing #1971

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feat: drivenMD setup and testing #1971

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Danbr4d
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@Danbr4d Danbr4d commented Sep 11, 2024

A new way of processing and driving SANS data has been detailed
https://biophys.uni-saarland.de/storage/publication/Chatzimagas_MethodsEnzymol_2023.pdf
This is a test module to see how to apply this in Dissolve.

@Danbr4d Danbr4d added Type: Enhancement Enhancement for existing feature Scope: Modules Related to a specific Module Scope: Forcefields Related to forcefield implementation or functional forms labels Sep 11, 2024
@Danbr4d Danbr4d self-assigned this Sep 11, 2024
@Danbr4d Danbr4d changed the title drivenMD setup and testing feat: drivenMD setup and testing Sep 12, 2024
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Danbr4d commented Sep 19, 2024

Still needs the storing of the error and convert to forces added in

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