GPU Optimized Monte Carlo (GOMC)

High performance Monte Carlo

[Jeffrey Potoff @jpotoff]

It's new paper day! MoSDeF-GOMC simplifies input file generation with @mosdef_hub (MoSDeF) for @GPUMonteCarlo (GOMC), and also provides support for complex workflows with @signacdata. Also a great resource for teaching Monte Carlo simulation.
https://t.co/k4hwP81yTT

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

Documentation for MoSDeF-GOMC is available here: https://t.co/IBSFviaqcz

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

We are digging for data on radon hydration free energies today, and it seems appropriate to share this paper with the radon force field we developed a few years ago.

Prediction of Radon-222 Phase Behavior by Monte Carlo Simulation https://t.co/j8sLZ9zQ1L

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

Some basic debugging of torsional potentials in @mosdef_hub XML files for HFC-134A
https://t.co/Jh7lcSFJN6

[JCIM & JCTC Journals @JCIM_JCTC]

#HighlightOfTheWeek Hybrid grand canonical Monte Carlo/molecular dynamics (GCMC/MD) simulations are used to hydrate a buried binding pocket in bovine pancreatic trypsin inhibitor.
@emadtaj @jpotoff
#compchem
https://t.co/HZvzlipgEa

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

@Michael_Shirts Switching to Python to solve systems of ODEs in Python is super easy if you have already been doing it in MATLAB. If it takes someone more than an afternoon to figure it out, I'd be concerned...

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

And we got the cover of JCTC. :) https://t.co/KXeNgY7p0o

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

The py-MCMD paper describing our code for linking GOMC and NAMD to do hybrid Monte Carlo/molecular dynamics simulations finally has an issue: https://t.co/OnyrGgFRuE

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

Like we said, we like mashups. GOMC and NAMD, two great simulation engines that go great together.

[JCTC Papers @jctc_papers]

[ASAP] py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD https://t.co/rZLmdnYcuO

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

We like mashups. https://t.co/zuTPGTYAyH

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

https://t.co/RhPXUYjTy4

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

Putting this here for all of those who have had to wrestle with this problem: https://t.co/w72IsPnCI3

[Richard Corsi, PhD, PE (Texas) @CorsIAQ]

When I was in high school (cough) decades ago I wanted to be an engineering student @ucdavis so badly, but was denied admission. Now I'm the Dean of the College.

Never give up on your dreams. Never, never, never give up on your dreams.

@UCDavisCOE

[CACHE @CACHECorp]

We're mourning the loss of Scott Fogler who passed away this weekend...he was president of CACHE (1988-1989) and AIChE (2009), originated the Chem-E-Car competition, and had the dominant textbook in the world on chemical reaction engineering...among many other accomplishments.

[Ryan DeFever @rsdefever]

🧐 https://t.co/yp38wgThJ9

[Nat Friedman @natfriedman]

We’ve just added built-in citation support to GitHub so researchers and scientists can more easily receive acknowledgments for their contributions to software.

Just push a CITATION.cff file and we’ll add a handy widget to the repo sidebar for you.

Enjoy! 🎉

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

https://t.co/HJth8sFQSl

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

@tmpchem has some nice intro videos on computational chemistry. Here are a couple good introductions to Monte Carlo: https://t.co/JrwbTXRfqs

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

While we hope our research is impactful, sometimes it helps to have a bit of perspective in this business. Especially when @bts_bighit writes a song "Butter" that has 225 MILLON streams in less than a month! https://t.co/c8PyCwfZd1

[GPU Optimized Monte Carlo (GOMC) @GPUMonteCarlo]

Potentially very useful new work from @RandallSnurr's group addressing the issue of partial charge assignment in MOFs. #MOF #MachineLearning

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks https://t.co/moBZgHiZpo