Great video by Lenard Carroll on 'Confinement and Dimerization of Cu5 on Graphene' highlighting the advantages using CP2K for DFT-based ab-initio molecular dynamics simulations with respect to conventional plane-wave codes: youtube.com/watch?v=_dLB6p…
#CompChem #CP2K

Elmer FEM software Fortran 5. PyMC Developers https://bayes.club/@pymc​/pymc2 - ★879, 232 forks
6. Fortran​/fpm - ★811, 90 forks
7. mapmeld​/fortran-machine - ★805, 47 forks
8. cp2k​/cp2k - ★753, 355 forks
9. fommil​/netlib-java - ★658, 168 forks
10. OpenFAST​/openfast - ★620, 442 forks

個人的な進捗は前のアルカリリ先生論文を参考に分子シミュとタワムレてるところですｗ😉
論文では分子力学はGromacs、QM/MM(量子/分子力学)はGromacs-CP2Kを利用してますｗ😙
x.com/happy_demon/st…

Really nice talk from Alessadra Magistrato from CNR-SISSA/Trieste this morning at IQTCUB. Detailed simulations on very complex yet important biological systems. Continuing with a stroll in barri gòtic in beautiful St Jordi day🌹. Alessandra Magistrato Secció de Química Orgànica-UB CP2K

Prof. Michael Klein's (Temple U.) ICMS lecture in the MD@60 conference, JNCASR, Bangalore, February 26-29, 2024.
'My fifty years of molecular dynamics: A personal trajectory'
youtube.com/watch?v=6ZWQhh…

Mixed QM/MM-based metadynamics simulations using CP2K reveals a carbohydrate-recognition mechanism of di-glutamate mucinases with sophisticated interactions that drive selectivity by involving multiple independent glycans: rdcu.be/dEDC6
#CompChem #CP2K

using CP2K, psiflow <- Parsl (@[email protected]) , MACE, and EuroHPC Joint Undertaking infrastructure!

1/5
We just published a ML paper from Alexey Akimov/UB Dept of Chemistry in JCIM & JCTC Journals using Libra/CP2K!
Can we directly get from one level of theory to another? Like from PBE to B3LYP or HSE06? The answer is 'Yes'! The secret? 'Kohn-Sham Hamiltonian matrix'.
doi.org/10.1021/acs.jc…

And CP2K CP2K.

'Introduction to CP2K' free online training course
8 April 2024 09:00 - 17:00
Places still available - register now
archer2.ac.uk/training/cours…
CP2K

Check out this live molecular orbitals movements in C3N4 monolayer with 5600 atoms obtained from xTB/CP2K! The study itself is more than these animations though!
pubs.acs.org/doi/abs/10.102…
Alexey Akimov UB Dept of Chemistry CP2K

The Center for Advanced Systems Understanding (Center for Advanced Systems Understanding at HZDR) and the Paderborn Center for Parallel Computing (@pc2_upb) cordially invite you to the workshop on post-DFT/HF methods for the condensed phase with CP2K (April 3 - 4, 2024): events.uni-paderborn.de/event/710/
#CP2K

Very excited to share our work online in J. Am. Chem. Soc.. In this project, both experimental and theoretical techniques were developed to investigate effects of solvents on the band-edge energy shift of quantum dots.
CP2K for thousands of atoms. pubs.acs.org/doi/10.1021/ja…

Great to see that Pierre Beaujean has created an equivalent to the famous basis set exchange for the basis sets and GTH pseudopotentials used in the CP2K program: cp2k-basis.pierrebeaujean.net
#CP2K