Félix Aviat retweetledi
Félix Aviat
312 posts

Félix Aviat
@FefeAviat
Futur Pape - En formation Saint Père
Katılım Temmuz 2013
155 Takip Edilen74 Takipçiler
Félix Aviat retweetledi

A little ashamed, but my first J Chem Educ article! Draw a molecule, predict its IR spectrum, and see which vibration corresponds to a line. The amazing part: all you need is a browser ir.cheminfo.org Credits:@kmjablonka @cheminfo doi.org/10.1021/acs.jc… @epfl_chem_tweet
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Félix Aviat retweetledi

@QCTDFT Went waaay overboard as well...
(Also thank you for letting me discover this weirdly glorious thingy)
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Félix Aviat retweetledi
Félix Aviat retweetledi

Announcing CACHE, a prospective computational hit finding competition. Select 100 compounds for the first target, LRRK2: CACHE will order and test them experimentally. All data will be public. Apply by Jan. 31st. bit.ly/3EiIVJC bit.ly/3obhyvm @thesgconline

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The first competition will be free. Comp. chemists and AI experts, please retweet!
@JorgensenWL
@jmhernandez233
@daniel_reker
@janhjensen
@franknoeberlin
@jchodera
@tiwarylab
@A_Aspuru_Guzik
@olexandr
@RommieAmaro
@MoAlQuraishi
@wellingmax
@cwcoley
@wpwalters
@andreasBenderUK
Matthieu Schapira@mattschap
Announcing CACHE, a prospective computational hit finding competition. Select 100 compounds for the first target, LRRK2: CACHE will order and test them experimentally. All data will be public. Apply by Jan. 31st. bit.ly/3EiIVJC bit.ly/3obhyvm @thesgconline
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Félix Aviat retweetledi

Nice!!! The original Tinker-HP paper @TINKERtoolsMD
is in the themed collection: Most popular 2018-2019 physical and theoretical chemistry articles from @ChemicalScience #compchem #HPC pubs.rsc.org/en/journals/ar

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Félix Aviat retweetledi

Twas the night before #SAMPL, and what do I find?
G4 is an awful molecule that refuses to bind.
Is my host-guest restraint a tad too tight?
Perhaps something with my water that's not quite right.
Maybe I need to revisit my binding pose?
Is it the force field? God only knows!(1/3)
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@vim_tricks @JbAviat Tu as sûrement vu passer ce compte, mais au cas où, c'est un bijou même pour les yeux
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Use g; to jump back to your last change in Vim:
• :changes - Show list of changes
• g; - Jump to previous
• g, - Jump to next
👉 Read the tip: bit.ly/2G0u0dL
🖥️ Watch the tip: bit.ly/31zYqvM
📨 Join for weekly Vim tips: bit.ly/vimtricks
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My favorite part of the #SAMPL competitions is knowing that despite all the fancy methods I utilize, my lowest effort/laziest submission will end up being better 🙃
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@lastpositivist I have always felt more or less like my guy aurelius apparently did. I dont think Im depressed: capitalism is just shit. Then again, I am no emperor.
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Félix Aviat retweetledi

#compchem Finally out in J. Chem. Phys.:"Velocity jump processes:an alternative to multi-timestep methods for faster and accurate molecular dynamics simulations" : a new route to accelerate MD using adaptive timesteping with the BOUNCE integrator aip.scitation.org/doi/full/10.10…
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Day 3/7 of #mylifeinpictures, no people, no words.
I was nominated by @ebojeda
Today I nominate @FefeAviat

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