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corrected the formula to compute the reduced mass #19
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When using the FEYNMAN_HIBBS_LENNARD_JONES potential (and its other variations) to compute the van der Waals potential, the formula to compute the reduced mass was incorrect in the ReadForceFieldDefinitionsMixingRules function. This has been corrected for both when GeneralMixingRule=LORENTZ_BERTHELOT, and when GeneralMixingRule=JORGENSEN. Note: When using both the force_field_mixing_rules.def and force_field.def files to define the force field parameters, you do not encounter this bug as in the ReadForceFieldDefinitions function, the formula to compute the reduced mass is correct.
Thanks! |
No worries, always happy to help - Thanks Prof. @dubbelda for creating such a valuable tool for the community! |
Hi @nakulrampal I think there may be a misunderstanding in your issue.
there is no p2 paremeter (the "self-reduced mass" of the atom type) for LENNARD_JONES, and therefore your correction
can not work because there is no The idea of using (just as a follow up, we once investigated that indeed the main contribute to the uptake of FEYNMAN-HIBBS is for H2-H2 interactions, so that one can avoid to specify the reduced mass for all the atoms of the frameworks... unless the framework is particularly reach of H atoms. See lsmo-epfl/aiida-lsmo#64) |
Perhaps an example input would be useful? Just reiterating that I'd be happy to help set up continuous integration tests on github actions, if there are some tests that should run on every commit (or at least for every release on conda-forge) #12 |
I agree that the potential is in principal only defined and developed for hydrogen-hydrogen interaction. How to mix these with other potentials and use them for adsorption in a framework is open for debat. @danieleongari Thanks for reminding us where the factor 2 came from. I also interpreted this that way and I think it was used like this for hydrogen adsorption in MOFs in early papers on this. I have reverted the patch for now to have the old behavior back. @nakulrampal an option would be to create a new potential type for this if you would like to add a different definition. For example: |
Apologies for the delay in getting back - I just saw this! Thanks, @danieleongari for bringing this up + the detailed explanation, I really appreciate it. Prof. @dubbelda - Thanks, and I agree, it is still open to debate :) |
When using the FEYNMAN_HIBBS_LENNARD_JONES potential (and its other variations) to compute the van der Waals potential, the formula to compute the reduced mass was incorrect in the ReadForceFieldDefinitionsMixingRules function. This has been corrected for both when GeneralMixingRule=LORENTZ_BERTHELOT, and when GeneralMixingRule=JORGENSEN.
Note: When using both the force_field_mixing_rules.def and force_field.def files to define the force field parameters, you do not encounter this bug as in the ReadForceFieldDefinitions function, the formula to compute the reduced mass is correct.