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
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
#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
@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...
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
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
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.
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! 🎉
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
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