diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 2e75cbbf2e..cdc7bbd852 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -592,4 +592,4 @@ description: These are Kspace solvers contributed by users, which can be used if "LAMMPS is built with the appropriate package"_Section_start.html#2_3. -"ewald/n"_ewald_n.html :tb(c=4,ea=c,w=100) +"ewald/n"_kspace_style.html :tb(c=4,ea=c,w=100) diff --git a/doc/kspace_style.txt b/doc/kspace_style.txt index 3c1e686929..f8486dca84 100644 --- a/doc/kspace_style.txt +++ b/doc/kspace_style.txt @@ -12,13 +12,15 @@ kspace_style command :h3 kspace_style style value :pre -style = {none} or {ewald} or {pppm} or others as referenced below :ulb,l +style = {none} or {ewald} or {pppm} or {pppm/tip4p} or {ewald/n} :ulb,l {none} value = none {ewald} value = precision precision = desired accuracy {pppm} value = precision precision = desired accuracy {pppm/tip4p} value = precision + precision = desired accuracy + {ewald/n} value = precision precision = desired accuracy :pre :ule @@ -29,12 +31,12 @@ kspace_style none :pre [Description:] -Define a reciprocal (K-space) solver for LAMMPS to use each timestep -to compute long-range Coulombic interactions. When such a solver is -used in conjunction with an appropriate pair style, the cutoff for -Coulombic interactions is effectively infinite; each charge in the -system interacts with charges in an infinite array of periodic images -of the simulation domain. +Define a K-space solver for LAMMPS to use each timestep to compute +long-range Coulombic interactions or long-range 1/r^N interactions. +When such a solver is used in conjunction with an appropriate pair +style, the cutoff for Coulombic or other 1/r^N interactions is +effectively infinite; each charge in the system interacts with charges +in an infinite array of periodic images of the simulation domain. The {ewald} style performs a standard Ewald summation as described in any solid-state physics text. @@ -54,15 +56,21 @@ adds a charge at the massless 4th site in each TIP4P water molecule. It should be used with "pair styles"_pair_style.html with a {long/tip4p} in their style name. -There are also additional kspace styles submitted by users which are -included in the LAMMPS distribution. The list of these with links to -the individual styles are given in the kspace section of "this -page"_Section_commands.html#3_5. +The {ewald/n} style augments {ewald} by adding long-range dispersion +sum capabilities for 1/r^N potentials and is useful for simulation of +interfaces "(Veld)"_#Veld. It also performs standard coulombic Ewald +summations, but in a more efficient manner than the {ewald} style. +The 1/r^N capability means that Lennard-Jones or Buckingham potentials +can be used with {ewald/n} without a cutoff, i.e. they become full +long-range potentials. When a kspace style is used, a pair style that includes the -short-range correction to the pairwise Coulombic forces must also be -selected. These styles are ones that have a {coul/long} in their -style name. +short-range correction to the pairwise Coulombic or other 1/r^N forces +must also be selected. For Coulombic interactions, these styles are +ones that have a {coul/long} in their style name. For Lennard-Jones +or Buckingham interactions, see the "pair_style +lj/coul"_pair_lj_coul.html or "pair_style +buck/coul"_pair_buck_coul.html potentials. A precision value of 1.0e-4 means one part in 10000. This setting is used in conjunction with the pairwise cutoff to determine the number @@ -80,13 +88,18 @@ Kspace styles are part of the "kspace" package. They are only enabled if LAMMPS was built with that package. See the "Making LAMMPS"_Section_start.html#2_3 section for more info. +The {ewald/n} style is part of the "user-ewaldn" package. It is only +enabled if LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + When using a long-range pairwise TIP4P potential, you must use kspace style {pppm/tip4p} and vice versa. [Related commands:] "kspace_modify"_kspace_modify.html, "pair_style"_pair_style.html -lj/cut/coul/long, "pair_style"_pair_style.html lj/charmm/coul/long +lj/cut/coul/long, "pair_style"_pair_style.html lj/charmm/coul/long, +"pair_style"_pair_style lj/coul, "pair_style"_pair_style buck/coul [Default:] @@ -103,3 +116,6 @@ Adam Hilger, NY (1989). :link(Pollock) [(Pollock)] Pollock and Glosli, Comp Phys Comm, 95, 93 (1996). + +:link(Veld) +[(Veld)] In 't Veld, Ismail, Grest, J Chem Phys, in press (2007).