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Add PPPM dipole reference

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Stan Moore
2019-05-21 10:07:41 -06:00
parent 82b50706bd
commit 95ab056576
2 changed files with 13 additions and 4 deletions
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3
doc/src/kspace_modify.txt
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@ -392,7 +392,8 @@ boundaries can be set using "boundary"_boundary.html (the slab
approximation in not needed). The {slab} keyword is not currently
supported by Ewald or PPPM when using a triclinic simulation cell. The
slab correction has also been extended to point dipole interactions
"(Klapp)"_#Klapp in "kspace_style"_kspace_style.html {ewald/disp}.
"(Klapp)"_#Klapp in "kspace_style"_kspace_style.html {ewald/disp},
{ewald/dipole}, and {pppm/dipole}.
NOTE: If you wish to apply an electric field in the Z-direction, in
conjunction with the {slab} keyword, you should do it by adding

14
doc/src/kspace_style.txt
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@ -113,9 +113,11 @@ The {ewald/disp} style adds a long-range dispersion sum option for
but in a more efficient manner than the {ewald} 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 {ewald/disp} style can also be used with point-dipoles, see
"(Toukmaji)"_#Toukmaji.
The {ewald/dipole} style adds long-range standard Ewald summations
for dipole-dipole interactions.
for dipole-dipole interactions, see "(Toukmaji)"_#Toukmaji.
The {ewald/dipole/spin} style adds long-range standard Ewald
summations for magnetic dipole-dipole interactions between
@ -141,7 +143,7 @@ charge value which determines whether a particle is considered charged
or not. Its default value is 1.0e-5.
The {pppm/dipole} style invokes a particle-particle particle-mesh solver
for dipole-dipole interactions.
for dipole-dipole interactions, following the method of "(Cerda)"_#Cerda2008.
The {pppm/dipole/spin} style invokes a particle-particle particle-mesh solver
for magnetic dipole-dipole interactions between magnetic spins.
@ -335,7 +337,10 @@ using ideas from chapter 3 of "(Hardy)"_#Hardy2006, with equation 3.197
of particular note. When using {msm} with non-periodic boundary
conditions, it is expected that the error estimation will be too
pessimistic. RMS force errors for dipoles when using {ewald/disp}
are estimated using equations 33 and 46 of "(Wang)"_#Wang.
or {ewald/dipole} are estimated using equations 33 and 46 of
"(Wang)"_#Wang. The RMS force errors for {pppm/dipole} are estimated
using the equations in "(Cerda)"_#Cerda2008.
See the "kspace_modify"_kspace_modify.html command for additional
options of the K-space solvers that can be set, including a {force}
@ -482,6 +487,9 @@ Illinois at Urbana-Champaign, (2006).
:link(Sutmann2013)
[(Sutmann)] Sutmann, Arnold, Fahrenberger, et. al., Physical review / E 88(6), 063308 (2013)
:link(Cerda2008)
[(Cerda)] Cerda, Ballenegger, Lenz, Holm, J Chem Phys 129, 234104 (2008)
:link(Who2012)
[(Who)] Who, Author2, Author3, J of Long Range Solvers, 35, 164-177
(2012).