#forcefields hashtag - Bluesky

@superviviansunshine.jorts.horse.ap.brid.gy

1 month ago

Force field development is second nature to us comp chemists, so it's easy to forget that the average person probably only knows AMBER and CHARMM. And UAFF, of course. Of course.

Make your own xkcd:
https://marshdeer.github.io/xkcd2501-generator/

#CompChem #ForceFields

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CCDC Cambridge

@ccdc.cam.ac.uk

4 months ago

Promotional graphic with a photo of the speaker and the Mercury software logo.

⏰This Thursday!

Crystallographers and Solid Form Scientists, sign up for this week's webinar to get an overview and demonstration of the new functionality for optimizing crystal structures in Mercury.

🔗 attendee.gotowebinar.com/register/847...

#ForceFields #Crystallography

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IOCB Prague

@iocbprague.bsky.social

5 months ago

Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method Charge scaling, also denoted as the electronic continuum correction, has proven to be an efficient method for effectively including electronic polarization in force field molecular dynamics simulation...

#research #moleculardynamics #forcefields

Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method (Fan, Mason, Chamorro, Shanks, Martinez-Seara, Jungwirth) – J. Chem. Theory Comput.: doi.org/10.1021/acs....

@iocbprague.bsky.social @czechacademy.bsky.social

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Pablo Arantes

@pabloarantes.bsky.social

7 months ago

Our user-friendly Jupyter notebooks provide a complete workflow for dihedral parametrization, from SMILES strings to optimized force field parameters. We support both GAFF & @openforcefield.org force fields, ensuring compatibility for your simulations. #ForceFields 5/8

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Pablo Arantes

@pabloarantes.bsky.social

7 months ago

a man says " my algorithm is insane " while wearing a baseball cap ALT: a man says " my algorithm is insane " while wearing a baseball cap

A core component: our Python version of the Rotational Profiler code. This analytical algorithm efficiently computes classical torsional dihedral parameters by fitting empirical energy profiles to a reference curve. #ComputationalChemistry #Algorithms #ForceFields 3/8

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PotatoThoughts

@potatothoughts.bsky.social

9 months ago

#ForceFields

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PotatoThoughts

@potatothoughts.bsky.social

9 months ago

Didn’t take a ton of video @ #ForceFields, but I’ll slow down to appreciate any Eyes of Fire mix I hear.

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ParkerYourCar

@parkeryourcar.bsky.social

9 months ago

Gang, I’ve been BUSY! But I did go to my first #EDM festival this past weekend! Shoutout to #ForceFields for being such a great time! Excited to stream a new game tomorrow!! Anyone else do anything to treat yourself this weekend?? #GoodVibes #NewExperiences

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