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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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Single-Bead Molecules with UFF #97

Closed ElMouba closed 2 years ago

ElMouba commented 2 years ago

CH4 is a single bead molecule. The methane.def file created includes 1 atom-like description and it's called CH4-Sp3. This is not a problem when using TraPPE to describe the CH4 interactions. However, it is a problem when using UFF. In the latter case, aiida creates the same methane.def file and extracts the Lennard-Jones parameters for C_.

The issue appears every time we use RASPA to run calculations. Which means, the error can be found in every workchain where we run Widom Insertion and GCMC calculations.

danieleongari commented 2 years ago

Hi, I did not get your problem, please clarify better which FF you are building. It seems to me you want to use TraPPE-mod force field with "separate interactions". https://github.com/lsmo-epfl/aiida-lsmo/blob/0999ccec3e445cfd0dfd37a65ab013299a5f7d51/aiida_lsmo/calcfunctions/ff_data.yaml#L642-L661

ElMouba commented 2 years ago

Hello Daniele,

Yes, you are absolutely right. I am sorry for the misunderstanding.

ElMouba commented 2 years ago

Although, it is there for CH4 but not for ethane, methane, methanol and ethanol.

danieleongari commented 2 years ago

I'm happy it is solved, please feel free to make a PR for adding a similar model for the other molecules you need!

ElMouba commented 2 years ago

Awesome.

Thank you so much