You have to put energy into a system to make it cyclize (form a ring). We found, using QM calculations, the amount of energy you need was proportional to how far apart the atoms start out.

My condolences Alex. I know how much he meant to you and the other Charmm developers. He’ll be missed by the compchem community at large.

Fleece lined tights! Wool and cashmere where possible - the latter is lightweight but warm

Zero slow down for the projects I use a fixed charge FF for. I need more sampling, not less. If something I’m investigating needs to include polarizeability, then the price is the price. Tagging @justinlemkulvt.bsky.social because this is something we discuss a lot!

Worm logo 4ever 💪

I read Dr. No: a novel for book club and loved it, James is on my TBR!! Check it out if you like spy thrillers :)

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Looks great! There’s a yarn saying, “make a mistake to let your soul escape,” and I like to think it applies to both intentional and unintentional ones 😜

Each co-author on this paper individually has, in the past, spent days-weeks coming up with a single modification - annoying! Now we can get good parameters in minutes, that are built on top of the *very good* Amber nucleic acid force fields. ✌️🧬💻