Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo

More documents

Recommendations

Info

Initial electric fieldhttp://www.icp.uni-stuttgart.de• initial E-field required for updating• either use P 3 M & Co. for this• ... or a (slow) global update scheme• allows for spatial inhomogeneous dielectric constantA. Arnold Long-range interactions 36/40
MEMD in ESPResSo (F. Fahrenberger)http://www.icp.uni-stuttgart.de• using MEMDcellsystem domain_decomposition -no_verlet_listinter coulomb maggs [ epsilon ɛ ∞]• requires the domain decomposition cellsystem, but with exactsorting (which implies not using Verlet lists)• requires to setf mass = 1/c 2n M = L/hɛ ∞mass of the field’s degree of freedommesh sizedielectric constant at infinity (defaults to “metallic”)• plain MEMD has artificial dipole term that keeps the initial dipolemoment constant• ESPResSo corrects the dipole term similar to P 3 MA. Arnold Long-range interactions 37/40
Page 1 and 2: http://www.icp.uni-stuttgart.deLong
Page 4 and 5: Electrostatics in periodic boundary
Page 6 and 7: Assigning chargeshttp://www.icp.uni
Page 8 and 9: Ewald: splitting the potentialhttp:
Page 10: The dipole termhttp://www.icp.uni-s
Page 13 and 14: Steps of P 3 Mhttp://www.icp.uni-st
Page 15 and 16: Optimal influence functionhttp://ww
Page 17 and 18: How to: error estimateshttp://www.i
Page 19 and 20: Partially periodic systemshttp://ww
Page 21 and 22: Taking the limit: MMM2D far formula
Page 23 and 24: MMM2D procedurehttp://www.icp.uni-s
Page 25 and 26: MMM2D and MMM1D in ESPResSo (AA)htt
Page 27 and 28: Electrostatic layer correction (ELC
Page 29 and 30: Maxwell Equation Molecular Dynamics
Page 31 and 32: Maxwell equationshttp://www.icp.uni
Page 33 and 34: Discretizationhttp://www.icp.uni-st
Page 35: Self energy correctionhttp://www.ic
Page 39 and 40: ICC ∗ algorithmhttp://www.icp.uni

Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?