High performance Monte Carlo
Detroit, MI
Joined March 2021
- Tweets43
- Following48
- Followers29
- Likes62
GPU Optimized Monte Carlo (GOMC) retweeted
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.
pubs.acs.org/doi/10.1021/acs…
Documentation for MoSDeF-GOMC is available here: mosdef-gomc.readthedocs.io/e…
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 pubs.acs.org/doi/10.1021/acs…
Some basic debugging of torsional potentials in @mosdef_hub XML files for HFC-134A
youtu.be/RJEHULW456E
GPU Optimized Monte Carlo (GOMC) retweeted
#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
pubs.acs.org/doi/10.1021/acs…
The py-MCMD paper describing our code for linking GOMC and NAMD to do hybrid Monte Carlo/molecular dynamics simulations finally has an issue: pubs.acs.org/doi/full/10.102…
Like we said, we like mashups. GOMC and NAMD, two great simulation engines that go great together.
[ASAP] py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD ift.tt/mdq4oup
Putting this here for all of those who have had to wrestle with this problem: corysimon.github.io/articles…
GPU Optimized Monte Carlo (GOMC) retweeted
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
GPU Optimized Monte Carlo (GOMC) retweeted
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.
GPU Optimized Monte Carlo (GOMC) retweeted
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! open.spotify.com/track/2bgTY…
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 pubs.acs.org/doi/10.1021/acs…
GPU Optimized Monte Carlo (GOMC) retweeted
Announcing the 2021 Rising Stars in ChemE Symposium Oct 21-22, 2021. Applications are due June 7 - find out more here: cheme.mit.edu/rising-stars/ #womeninSTEM
GOMC reads the initial coordinates for all atoms in the system from PDB files. For those not familiar with PDB files, @tmpchem has put together a nice video explaining the PDB format: youtu.be/_1q7sfjl2Kw