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sjplimp 2012-11-09 21:27:19 +00:00
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doc/kspace_style.txt
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@ -115,21 +115,22 @@ It should be used with "pair styles"_pair_style.html with a
:line
The {pppm/disp} and {pppm/disp/tip4p} styles add a long-range
dispersion sum option for 1/r^6 potentials, similar to the
{ewald/disp} style. The 1/r^6 capability means that Lennard-Jones or
Buckingham potentials can be used without a cutoff, i.e. they become
full long-range potentials.
The {pppm/disp} and {pppm/disp/tip4p} styles add a mesh-based long-range
dispersion sum option for 1/r^6 potentials "(Isele-Holder)"_#Isele-Holder,
similar to the {ewald/disp} style. The 1/r^6 capability means
that Lennard-Jones or Buckingham potentials can be used without a cutoff,
i.e. they become full long-range potentials.
For these styles, it is currently recommended that you set the
dispersion mesh size and other parameters explicitly via the
"kspace_modify"_kspace_modify.html command, rather than let LAMMPS set
them automatically. For example, a set of parameters that works well
for TIP4P water models is a LJ cutoff of 10 Angstrom, interpolation
order = 5 (the default), grid spacing = 4.17 Angstroms, and Ewald
parameter = 0.28. These parameters work well for the {ik}
differentiation. For the {ad} setting, a smaller grid is needed,
e.g. 3 Angstroms.
for surface systems when using real units is a LJ cutoff of 10 Angstrom,
interpolation order = 5 (the default), grid spacing = 4.17 Angstroms,
and Ewald parameter = 0.28. These parameters work well for the {ik}
differentiation. For the {ad} setting, a smaller grid spacing is needed,
e.g. 3 Angstroms. Further information on the influence of the parameters
and how to choose them is described in "(Isele-Holder)"_#Isele-Holder.
:line
@ -268,6 +269,9 @@ Adam Hilger, NY (1989).
:link(Veld)
[(Veld)] In 't Veld, Ismail, Grest, J Chem Phys, in press (2007).
:link(Isele-Holder)
[(Isele-Holder)] Isele-Holder, Mitchell, Ismail, J Chem Phys, 137, 174107 (2012).
:link(Hardy)
[(Hardy)] David Hardy thesis: Multilevel Summation for the Fast
Evaluation of Forces for the Simulation of Biomolecules, University of