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20 results for “LAMMPS”
LUNAR: Automated input generation and analysis for reactive LAMMPS simulations input and output files
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ExaNeSt eXactLab Data Traffic produced by LAMMPS application
<p>LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. It can model atomic, polymeric, biological, metallic, granular, and coarse-grained systems using a variety of force fields and boundary conditions This dataset is comprised of traces obtained from application LAMMPS by processing the otf2 output produced by the SCALASCA utility once the LAMMPS code has been instrumented. Specifically, five variants of LAMMPS have been analysed where the node count varies from 24 to 192.</p>
LAMMPS atomistic simulation data of a binary LJ glass
<p>Simulation data associated with the published papers:</p> <ul> <li>Correlated disorder in a model binary glass through a local SU (2) bonding topology, P. M. Derlet, Phys. Rev. Mater. 4, 125601 (2020).</li> <li>Micro-plasticity in a model binary glass, PM Derlet and R. Maass, Acta. Mater. 209, 116771 (2021).</li> <li>Viscosity and transport in a model fragile metallic glass, P. M. Derlet, H. Bocquet, and R. Maass, Phys. Rev Mater 5, 125601 (2021).</li> </ul>
LAMMPS Trajecties for Li3PS4 Crystal growth simulations
<p>Lammps Trajecties for Crystal growth simulations of the interfacial model with seven crystalline planes, (100), (010), (001), (110), (101), (011), and (111), at 500 K</p>
LAMMPS input scripts for GO in confinements
<p>LAMMPS input scripts and sheet models.<br> (1) Two scripts of the cylindrical and spherical confining;<br> (2) Different size of GO sheets model.</p>
Performance Measurement Datasets of the HPC Benchmarks LAMMPS, MiniFE, LULESH for Hardware Counter Variance Analysis
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Simulated performance data: MILC, LAMMPS, and uniform random traffic patterns on 72-ndoe dragonfly network
<p>Data generated from an old, private fork of the CODES simulation toolkit: https://github.com/codes-org/codes</p> <p>Data dictionary: https://github.com/kevinabrown/codes/wiki/Dragonfly-Dally-DEBUG-Metrics</p>
mW model for SPONGE and LAMMPS comparison
<p>This is the dataset to compare the mW model in SPONGE with that in LAMMPS</p>
LAMMPS output from creep simulation of silica sphere caps with water
<p>Results from creep simulation of silica sphere caps, passivated with hydroxy groups and with water filling the void.</p> <p>38 nanoseconds of data.</p> <p>This description will be updated with a github repo and more information when possible.</p>
LAMMPS output from creep simulation of silica sphere caps, asymmetric system with tdamp=1
<p>Results from creep simulation of silica sphere caps.</p> <p>200 nanoseconds of data.</p> <p>This description will be updated with a github repo and more information when possible.</p>
LAMMPS output from creep simulation of silica sphere caps, symmetric system with tdamp=5
<p>Results from creep simulation of silica sphere caps.</p> <p>200 nanoseconds of data.</p> <p>This description will be updated with a github repo and more information when possible.</p>
LAMMPS output from creep simulation of silica sphere caps
<p>Results from creep simulation of silica sphere caps.</p> <p>1 microsecond of data.</p> <p>This description will be updated with a github repo and more information when possible.</p>
LAMMPS trajectories for "The disordered N-terminal tail of SARS CoV-2 Nucleocapsid protein forms a dynamic complex with RNA"
<p><strong>LAMMPS trajectory data for:</strong><br> <strong>The disordered N-terminal tail of SARS CoV-2 Nucleocapsid protein forms a dynamic complex with RNA</strong><br> Jasmine Cubuk<sup>1,2</sup>, Jhullian J. Alston<sup>1,2</sup>, J. Jeremías Incicco<sup>1,2</sup>, Alex S. Holehouse<sup>1,2</sup>, Kathleen B Hall<sup>1</sup>, Melissa D. Stuchell-Brereton<sup>1,2</sup>, Andrea Soranno<sup>1,2,*</sup></p> <p><sup>1</sup>Department of Biochemistry and Molecular Biophysics, Washington University in St Louis, 660 St Euclid Ave, 63110, Saint Louis, MO, USA</p> <p><sup>2</sup>Center for Biomolecular Condensates, Washington University in St Louis, 1 Brookings Drive, 63130, Saint Louis, MO, USA</p> <p><strong>Corresponding author: </strong>Andrea Soranno (soranno@wustl.edu)<br> <strong>Questions about simulations: </strong>Alex Holehouse (alex.holehouse@wustl.edu)</p> <p><strong>Preprint link: </strong><a href="https://doi.org/10.1101/2023.02.10.527914">https://doi.org/10.1101/2023.02.10.527914</a></p> <p><strong>GitHub link to simulation info:</strong> <a href="https://github.com/holehouse-lab/supportingdata/tree/master/2023/cubuk_2023">https://github.com/holehouse-lab/supportingdata/tree/master/2023/cubuk_2023</a></p> <p><strong>Funding: </strong>This research was supported by the NIH National Institute on Allergic and Infectious Diseases with R01AI163142 (to A.S., A.S.H.) and by the NIH National Cancer Institute F99CA264413 (to J.J.A.).</p> <p> </p>
DFT, potential optimization and LAMMPS MD data for BaZrO3
<p>Data generated as part of the Automated Potential Development (APD) workflow applied to BaZrO3. Includes: CASTEP DFT data, including the original molecular dynamics (MD) and also query-by-committee single-shot calculations; potential optimization jobs using MEAMfit; and LAMMPS MD simulations.</p>
LAMMPS simulations scripts for the manuscript "A granular-physics-based view of fault friction experiments"
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Isotropic Benzene and T6 trajectories from LAMMPS simulation
<p>Isotropic Benzene and T6 trajectories from LAMMPS simulation</p>
LAMMPS input files and analysis for estimating the glass transition temperature using ensemble molecular dynamcs of a selection of epoxy resins using different protocols for computing the density-temperature behaviour.
<p>LAMMPS input files and analysis for estimating the glass transition temperature using ensemble molecular dynamcs of a selection of epoxy resins using different protocols for computing the density-temperature behaviour. </p>
Immersion enthalpies of nanomaterials (metals, metal oxides, organic chemistry structures) in water and octanol through molecular dynamics simulations with GROMACS and LAMMPS software
<p>Molecular dynamics simulations (free energy calculations) of water interface properties of spherical and Wulff structures nanoparticles (metals, metal oxides and carbon structures) with GROMACS and LAMMPS software.</p>
LAMMPS output from creep simulation of passivated silica sphere caps
<p>Results from creep simulation of silica sphere caps, passivated with hydroxy groups.</p> <p>50 nanoseconds of data, including log files and dump files.</p> <p>This description will be updated with a github repo and more information when possible.</p>
LAMMPS data file for 2,2,4-trimethylhexane lubricant molecule
<p>-</p>
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OpenNeuro
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