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Sneak preview for the die-hards still persevering with this increasingly weird site... a little more work needed at the front end, but I've finally gotten around to implementing soft-core nonbonded potentials in ISOLDE. Will be much much easier to recover from severe clashes!

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Tristan Croll

3,610 subscribers

14,378 просмотров • 3 лет назад •via X (Twitter)

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Комментарии: 7

Фото профиля Tom Marlovits
Tom Marlovits3 лет назад

Fantastic!

Фото профиля Felipe Merino 🇨🇱 🇩🇪
Felipe Merino 🇨🇱 🇩🇪3 лет назад

That's very clever, super cool!

Фото профиля Dominik
Dominik3 лет назад

Looks amazing!

Фото профиля Alex Klotz
Alex Klotz3 лет назад

CAN BENZENE RINGS LINK LIKE THAT?

Фото профиля Tristan Croll
Tristan Croll3 лет назад

In reality? No. In MD, however... if you start with a bad enough clash, then you can get this sort of weirdness (because the short-range van der Waals potential beats bond strength by orders of magnitude). Can also cause energy minimisation to fail entirely...

Фото профиля Thibault Tubiana
Thibault Tubiana3 лет назад

I'm amazed everytime you show a new ISOLDE Feature... This will be SO usefull, especially with my multimeric alphafold models ahahah 🤣

Фото профиля Jan Binovsky
Jan Binovsky3 лет назад

yes yes yes! Thank you for your hard work 🙏

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