LAMMPS for beginners - Sandia National Laboratories

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Length Scale of Molecular Dynamics• Limited length scale is 2nd most seriousdrawback of MD coarse-graining• All-atom:∆t = 0.5-1.0 fmsec for C-HC-C distance = 1.5 Angscutoff = 10 Angs• United-atom:# of interactions is 9x less∆t = 1.0-2.0 fmsec for C-Ccutoff = 10 Angs20-30x savings over all-atom• Bead-Spring:2-3 C per bead∆t fmsec mapping is T-dependent2 1/6 σ cutoff 8x in interactionscan be considerable savings over united-atom
Atomistic Scale Models with LAMMPS• Interfaces in melting solids• Adhesion properties of polymers• Shear response in metals• Tensile pull on nanowires• Surface growth on mismatched lattice• Shock-induced phase transformations• Silica nanopores for water desalination• Coated nanoparticles in solution and at interfaces• Self-assembly (2d micelles and 3d lipid bilayers)• Rhodopsin protein isomerization
Page 2 and 3: A brief introduction to MD• MD: m
Page 4 and 5: MD in the Middle• Quantum mechani
Page 6 and 7: Classical MD in Parallel• MD is i
Page 8 and 9: A brief introduction to LAMMPSLAMMP
Page 10 and 11: How to get help with LAMMPS1. Excel
Page 12 and 13: Easily add your own LAMMPS feature
Page 14 and 15: Particle-mesh Methods for Coulombic
Page 16 and 17: Time Scale of Molecular Dynamics•
Page 20 and 21: Melt Interface in NiAl• Mark Asta
Page 22 and 23: Shear Response of Cu Bicrystal• D
Page 24 and 25: 3d Membrane Self-Assembly• Mark S
Page 26 and 27: • Mike Brown (Sandia)Aspherical N
Page 28 and 29: LAMMPS’s Reactive Force Fields Ca
Page 30 and 31: [1000]MD Simulation of Shock-induce
Page 32 and 33: Rhodopsin photoisomerization simula
Page 34 and 35: Transition in retinal’s interacti
Page 36 and 37: Radiation damage simulations► Rad
Page 38 and 39: Defect analysis► How the defect a
Page 40 and 41: Future areas of LAMMPS development

LAMMPS for beginners - Sandia National Laboratories

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