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Improvements of bhfmm #340

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HomesGH opened this issue Sep 18, 2024 · 0 comments
Open

Improvements of bhfmm #340

HomesGH opened this issue Sep 18, 2024 · 0 comments

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@HomesGH
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HomesGH commented Sep 18, 2024

Describe the bug
It is not very trivial to use bhfmm. After looking up the xml syntax for it in the header of this file, I tried to replace the reaction field electrostatic section in a config with the FastMultipoleMethod electrostatic section. Though, this doesn't work (ERROR: Electrostatics section for reaction field setup missing.) and the reaction field section is needed additionally. Inspect this code to see why. I am not really deep into the bhfmm method, but this does not look correct (or at least intuitive) to me.

Things to do:

  1. check if bhfmm replaces the reaction field or is an addition
  2. Add usage example and doc for bhfmm
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