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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:
check if bhfmm replaces the reaction field or is an addition
Add usage example and doc for bhfmm
The text was updated successfully, but these errors were encountered:
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 thereaction 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:
The text was updated successfully, but these errors were encountered: