LAMMPS for beginners - Sandia National Laboratories
LAMMPS for beginners - Sandia National Laboratories
LAMMPS for beginners - Sandia National Laboratories
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MD uses empirical <strong>for</strong>ce 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 <strong>for</strong>ces– Van der Waals (dipole-dipole)– Coulombic (charge-charge)• Many-body <strong>for</strong>ces– EAM, Tersoff, bond-order, ReaxFF• Molecular <strong>for</strong>ces– springs, torsions, dihedrals, ...• Long-range Coulombic <strong>for</strong>ces– Ewald, particle-mesh methods, FFTs
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