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pablo-arantes / making-it-rain

Cloud-based molecular simulations for everyone
MIT License
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Interaction Energy #54

Closed KAO-KI closed 1 year ago

KAO-KI commented 1 year ago

2023-02-26 18 16 29

KAO-KI commented 1 year ago

hello sir,

is this plot normal?

thank you.

pablo-arantes commented 1 year ago

HI @KAO-KI,

No, this is not normal. Please, check your inputs. I've checked here and everything worked fine for me. Follow my plot:

image

Another point, are you using GAFF or OpenFF parameters for the ligand?

Thank you.

Best,

Pablo

KAO-KI commented 1 year ago

HI @pablo-arantes, I am using GAFF parameters for the ligand.

thank you sir,