LAMMPS for beginners - Sandia National Laboratories

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A brief introduction to MD• MD: molecular dynamics• F = ma• Classical dynamics• Rapidly grown in popularity and use in research• Computationally intensive, especially computation ofnonbonded interactions• Uses force fields: mathematical models of interatomicinteractions
MD uses empirical force fields• Particles interact via empirical potentials– analytic equations, fast to compute– coefficients fit to expt or quantum calcs• Potential energy = Φ = f(x)• Force = -Grad Φ• Pair-wise forces– Van der Waals (dipole-dipole)– Coulombic (charge-charge)• Many-body forces– EAM, Tersoff, bond-order, ReaxFF• Molecular forces– springs, torsions, dihedrals, ...• Long-range Coulombic forces– Ewald, particle-mesh methods, FFTs
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 18 and 19: Length 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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