LAMMPS for beginners - Sandia National Laboratories
LAMMPS for beginners - Sandia National Laboratories
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 <strong>for</strong> C-HC-C distance = 1.5 Angscutoff = 10 Angs• United-atom:# of interactions is 9x less∆t = 1.0-2.0 fmsec <strong>for</strong> 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
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