Syntax:
pair_style style args-
lj/cut args = cutoff
@@ -84,7 +84,7 @@
lj/cut/coul/long args = cutoff (cutoff2)
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
- lj/cut/coul/long/tip4p args = otype htype btype atype qdist cutoff (cutoff2)
+ lj/cut/tip4p/long args = otype htype btype atype qdist cutoff (cutoff2)
otype,htype = atom types for TIP4P O and H
btype,atype = bond and angle types for TIP4P waters
qdist = distance from O atom to massless charge (distance units)
@@ -118,8 +118,8 @@ pair_style lj/cut/coul/long 10.0 8.0
pair_coeff * * 100.0 3.0
pair_coeff 1 1 100.0 3.5 9.0
-pair_style lj/cut/coul/long/tip4p 1 2 7 8 0.15 12.0 -pair_style lj/cut/coul/long/tip4p 1 2 7 8 0.15 12.0 10.0 +pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 +pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0@@ -176,7 +176,7 @@ option. The Coulombic cutoff specified for this style means that pairwise interactions within this distance are computed directly; interactions outside that distance are computed in reciprocal space. -Style lj/cut/coul/long/tip4p implements the TIP4P water model of +
Style lj/cut/tip4p/long implements the TIP4P water model of (Jorgensen), which introduces a massless site located a short distance away from the oxygen atom along the bisector of the HOH angle. The atomic types of the oxygen and hydrogen atoms, the bond @@ -222,15 +222,14 @@ are specified, they are used as the LJ and Coulombic cutoffs for this type pair. You cannot specify 2 cutoffs for style lj/cut, since it has no Coulombic terms.
-For lj/cut/coul/long and lj/cut/coul/long/tip4p only the LJ cutoff +
For lj/cut/coul/long and lj/cut/tip4p/long only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair_style command.
-Styles lj/cut/coul/long/proxy/omp and -lj/cut/coul/long/proxy/tip4p/omp are variants of -lj/cut/coul/long/omp and lj/cut/coul/long/tip4p/omp for use with -k-space styles pppm/proxy and +
Styles lj/cut/coul/long/proxy/omp and lj/cut/tip4p/long/proxy/omp +are variants of lj/cut/coul/long/omp and lj/cut/tip4p/long/omp for +use with k-space styles pppm/proxy and pppm/tip4p/proxy, respectively and OpenMP multi-threading and will perform the corresponding reciprocal space calculation concurrently with the pair calculation in a separate @@ -273,10 +272,9 @@ for details. pair_modify shift option for the energy of the Lennard-Jones portion of the pair interaction.
-The lj/cut/coul/long and lj/cut/coul/long/tip4p pair styles -support the pair_modify table option since they can -tabulate the short-range portion of the long-range Coulombic -interaction. +
The lj/cut/coul/long and lj/cut/tip4p/long pair styles support the +pair_modify table option since they can tabulate +the short-range portion of the long-range Coulombic interaction.
All of the lj/cut pair styles support the pair_modify tail option for adding a long-range @@ -298,11 +296,10 @@ See the run_style command for details.
Restrictions:
-The lj/cut/coul/long and lj/cut/coul/long/tip4p styles are part of -the KSPACE package. They are only enabled if LAMMPS was built with -those packages. See the Making LAMMPS -section for more info. Note that the KSPACE package is installed by -default. +
The lj/cut/coul/long and lj/cut/tip4p/long styles are part of the +KSPACE package. They are only enabled if LAMMPS was built with those +packages. See the Making LAMMPS section +for more info. Note that the KSPACE package is installed by default.
Related commands:
diff --git a/doc/pair_lj.txt b/doc/pair_lj.txt index 58a4c306d2..95ac9fa359 100644 --- a/doc/pair_lj.txt +++ b/doc/pair_lj.txt @@ -28,16 +28,16 @@ pair_style lj/cut/coul/long/gpu command :h3 pair_style lj/cut/coul/long/opt command :h3 pair_style lj/cut/coul/long/omp command :h3 pair_style lj/cut/coul/long/proxy/omp command :h3 -pair_style lj/cut/coul/long/tip4p command :h3 -pair_style lj/cut/coul/long/tip4p/omp command :h3 -pair_style lj/cut/coul/long/proxy/tip4p/omp command :h3 -pair_style lj/cut/coul/long/tip4p/opt command :h3 +pair_style lj/cut/tip4p/long command :h3 +pair_style lj/cut/tip4p/long/omp command :h3 +pair_style lj/cut/tip4p/long/proxy/omp command :h3 +pair_style lj/cut/tip4p/long/opt command :h3 [Syntax:] pair_style style args :pre -style = {lj/cut} or {lj/cut/coul/cut} or {lj/cut/coul/debye} or {lj/cut/coul/dsf} or {lj/cut/coul/long} or {lj/cut/coul/long/tip4p} +style = {lj/cut} or {lj/cut/coul/cut} or {lj/cut/coul/debye} or {lj/cut/coul/dsf} or {lj/cut/coul/long} or {lj/cut/tip4p/long} args = list of arguments for a particular style :ul {lj/cut} args = cutoff cutoff = global cutoff for Lennard Jones interactions (distance units) @@ -55,7 +55,7 @@ args = list of arguments for a particular style :ul {lj/cut/coul/long} args = cutoff (cutoff2) cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units) cutoff2 = global cutoff for Coulombic (optional) (distance units) - {lj/cut/coul/long/tip4p} args = otype htype btype atype qdist cutoff (cutoff2) + {lj/cut/tip4p/long} args = otype htype btype atype qdist cutoff (cutoff2) otype,htype = atom types for TIP4P O and H btype,atype = bond and angle types for TIP4P waters qdist = distance from O atom to massless charge (distance units) @@ -89,8 +89,8 @@ pair_style lj/cut/coul/long 10.0 8.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 :pre -pair_style lj/cut/coul/long/tip4p 1 2 7 8 0.15 12.0 -pair_style lj/cut/coul/long/tip4p 1 2 7 8 0.15 12.0 10.0 +pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 +pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0 pair_coeff * * 100.0 3.0 pair_coeff 1 1 100.0 3.5 9.0 :pre @@ -147,7 +147,7 @@ option. The Coulombic cutoff specified for this style means that pairwise interactions within this distance are computed directly; interactions outside that distance are computed in reciprocal space. -Style {lj/cut/coul/long/tip4p} implements the TIP4P water model of +Style {lj/cut/tip4p/long} implements the TIP4P water model of "(Jorgensen)"_#Jorgensen, which introduces a massless site located a short distance away from the oxygen atom along the bisector of the HOH angle. The atomic types of the oxygen and hydrogen atoms, the bond @@ -193,15 +193,14 @@ are specified, they are used as the LJ and Coulombic cutoffs for this type pair. You cannot specify 2 cutoffs for style {lj/cut}, since it has no Coulombic terms. -For {lj/cut/coul/long} and {lj/cut/coul/long/tip4p} only the LJ cutoff +For {lj/cut/coul/long} and {lj/cut/tip4p/long} only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair_style command. -Styles {lj/cut/coul/long/proxy/omp} and -{lj/cut/coul/long/proxy/tip4p/omp} are variants of -{lj/cut/coul/long/omp} and {lj/cut/coul/long/tip4p/omp} for use with -k-space styles "{pppm/proxy}"_kspace_style.html and +Styles {lj/cut/coul/long/proxy/omp} and {lj/cut/tip4p/long/proxy/omp} +are variants of {lj/cut/coul/long/omp} and {lj/cut/tip4p/long/omp} for +use with k-space styles "{pppm/proxy}"_kspace_style.html and "{pppm/tip4p/proxy}"_kspace_style.html, respectively and OpenMP multi-threading and will perform the corresponding reciprocal space calculation concurrently with the pair calculation in a separate @@ -244,10 +243,9 @@ All of the lj/cut pair styles support the "pair_modify"_pair_modify.html shift option for the energy of the Lennard-Jones portion of the pair interaction. -The {lj/cut/coul/long} and {lj/cut/coul/long/tip4p} pair styles -support the "pair_modify"_pair_modify.html table option since they can -tabulate the short-range portion of the long-range Coulombic -interaction. +The {lj/cut/coul/long} and {lj/cut/tip4p/long} pair styles support the +"pair_modify"_pair_modify.html table option since they can tabulate +the short-range portion of the long-range Coulombic interaction. All of the lj/cut pair styles support the "pair_modify"_pair_modify.html tail option for adding a long-range @@ -269,11 +267,10 @@ See the "run_style"_run_style.html command for details. [Restrictions:] -The {lj/cut/coul/long} and {lj/cut/coul/long/tip4p} styles are part of -the KSPACE package. They are only enabled if LAMMPS was built with -those packages. See the "Making LAMMPS"_Section_start.html#start_3 -section for more info. Note that the KSPACE package is installed by -default. +The {lj/cut/coul/long} and {lj/cut/tip4p/long} styles are part of the +KSPACE package. They are only enabled if LAMMPS was built with those +packages. See the "Making LAMMPS"_Section_start.html#start_3 section +for more info. Note that the KSPACE package is installed by default. [Related commands:] diff --git a/doc/pair_lj_disp.html b/doc/pair_lj_long.html similarity index 100% rename from doc/pair_lj_disp.html rename to doc/pair_lj_long.html diff --git a/doc/pair_lj_disp.txt b/doc/pair_lj_long.txt similarity index 100% rename from doc/pair_lj_disp.txt rename to doc/pair_lj_long.txt