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pablo-arantes / making-it-rain

Cloud-based molecular simulations for everyone
MIT License
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Issue with histidine residues #65

Closed harrynov22 closed 1 year ago

harrynov22 commented 1 year ago

Hi, my histidine residues in my protein (HID: Histidine with hydrogen on the delta nitrogen), always get removed in the topology in Amber.ipynb. Is there a way I can fix this problem?

pablo-arantes commented 1 year ago

Hi @harrynov22,

Sorry for my delay. Thank you for letting me know about the issue. I will check the code and let you know.

Thank you.

pablo-arantes commented 1 year ago

Hi @harrynov22,

I've fixed the code. Now should work fine, not only that now Amber notebook works for protein, nucleic acids and glycans.

Please, let me know if everything is working fine.

Thank you.

Best,

Pablo