Tutorials for @lammps_md beginners and advanced users. Written by @GravelleSimon. Follow now on Mastodon: https://xitter.cf/t.co/Ntrbe19xZF
Joined September 2021
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LAMMPS tutorials retweeted
Too often, academia feels like a competition when it should be a collaboration.
LAMMPS tutorials retweeted
In our last accepted publication, we show how to measure NMR relaxation rate from a coarse-grained polymer simulation. Scripts are #opensource github.com/simongravelle/pub…. See the preprint doi.org/10.26434/chemrxiv-20… #LAMMPS #GROMACS @GMX_TWEET @ICP_Stuttgart @sfb_1313 @mdanalysis
LAMMPS tutorials retweeted
The version 0.7 of MAICoS has been released! It comes with an improved documentation with theory and tutorials (maicos-analysis.org), a 'Jitter' option to produce smooth density profiles, and new modules for cylindrical and spherical geometries.
LAMMPS tutorials retweeted
If you are looking for an alternative to the Molecular Dynamics code #LAMMPS, try #GROMACS (@GMX_TWEET). Used on GPU, the speed of GROMACS is unbelievable, and it is useful to be familiar with both #opensource codes. See tutorials for beginners here : gromacstutorials.github.io
LAMMPS tutorials retweeted
Not a tutorial this time, but something I had in mind for a long time now: #LAMMPS input scripts with comments helping to provide context. It is meant as a 'how-to guide' for performing a certain simulation, here pulling a polymer in water github.com/simongravelle/lam…
LAMMPS tutorials retweeted
In our last paper, we study the behavior of graphene oxide nanoparticles at the interface between water and vapor pubs.acs.org/doi/10.1021/acs… @ACS_Langmuir @QMULSEMS @tudelft #lammps #graphene #GrapheneOxide
LAMMPS tutorials retweeted
A first MD simulation of the human nuclear pore complex made possible by an amazing collaboration
Close to complete model of human nuclear pore scaffold architecture done using #cryoEM & #AlphaFold. Great collaboration with @jankosinski and @HummerLab. @MPIbp @embl
biorxiv.org/content/10.1101/…
LAMMPS tutorials retweeted
Shimizu et al. @LabShimizu present a comprehensive dual-site mechanistic model of the selective catalytic reduction (SCR) of NO/NO2 mixture by NH3, so-called fast SCR, over Cu-CHA zeolites.
fal.cn/3jhfZ
LAMMPS tutorials retweeted
Ever wondered how ethanol inactivates enveloped viruses such as #coronaviruses? Using spectroscopy, scattering, electron microscopy and bio-assays, @biocolloids demonstrates structural transformation in the virus envelope leading to inactivation.
fal.cn/3j6oX
LAMMPS tutorials retweeted
Fracture in silica/butadiene rubber: a molecular dynamics view on design-property relationships
By Guido Raos et al @guidoraos @polimi
Simulations of #polymers reinforced by #nanoparticles open access in ACS Polymers Au here fal.cn/3iTJy
ALT Fracture in silica/butadiene rubber: a molecular dynamics view on design-property relationships Simulations of polymers reinforced by nanoparticles open access in ACS Polymers Gold
LAMMPS tutorials retweeted
Flows over graphite slip, but flows over hexagonal boron nitride do not -- despite water wetting both. The difference is in the hydrogen bonds made between the polar surface on the latter, which result in large lateral forces and high friction.
fal.cn/3iHei
LAMMPS tutorials retweeted
Molecular dynamics simulations using #LAMMPS show effect of #carbonnanotube, #graphene loading on bulk and Young’s moduli of amorphous #polyamide6. @wapisani
fal.cn/3h8Aj
LAMMPS tutorials retweeted
Another render joins the long list of #NotTheCover. It was fun to make, but now it is just a big waste of HDD space, so out on twitter it goes #b3d #blender
LAMMPS tutorials retweeted
@ebojeda created membrane-curvature, which enables easy calculation of both mean and Gaussian curvatures. A special highlight is her comprehensive tutorials that take you all the way towards plotting and interpreting the results. Project summary here: mdanalysis.org/2021/09/02/gs…
LAMMPS tutorials retweeted
For those who were unable to attend the recent Martini workshop: new tutorials featuring the latest Martini 3 models, recorded lectures and slides are all publicly available. Enjoy!
cgmartini.nl/index.php/2021-…
LAMMPS tutorials retweeted
A combination of Kinetic Monte Carlo and Molecular dynamic simulation methods to predict interactions of 3D polymer networks.
nature.com/articles/s41563-0…
LAMMPS tutorials retweeted
Ever wondered if the details of molecular dynamics equilibration matter much? We ran across one system where equilibration protocol reliably makes the difference between ligand unbinding and stability. This changes what we’ll do in the group. chemrxiv.org/engage/chemrxiv… #CompChem
