diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index faf254f93d15fee6c7f121cf88a82bba76dad620..c1337578e07528a477aac8f0b3f703ff67166fbd 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -1040,6 +1040,7 @@ package"_Section_start.html#start_3.
"coul/cut/soft (o)"_pair_lj_soft.html,
"coul/diel (o)"_pair_coul_diel.html,
"coul/long/soft (o)"_pair_lj_soft.html,
+"coul/shield"_pair_coul_shield.html,
"dpd/fdt"_pair_dpd_fdt.html,
"dpd/fdt/energy (k)"_pair_dpd_fdt.html,
"eam/cd (o)"_pair_eam.html,
@@ -1050,6 +1051,8 @@ package"_Section_start.html#start_3.
"exp6/rx (k)"_pair_exp6_rx.html,
"extep"_pair_extep.html,
"gauss/cut"_pair_gauss.html,
+"ilp/graphene/hbn"_pair_ilp_graphene_hbn.html,
+"kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html,
"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
"lennard/mdf"_pair_mdf.html,
"list"_pair_list.html,
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 878e4ad3555c530eb1e4aed87efa44ed92e4116e..4e4b0b455532c46d46edfb290e474b66fd5eadff 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -437,6 +437,7 @@ pair_colloid.html
pair_comb.html
pair_coul.html
pair_coul_diel.html
+pair_coul_shield.html
pair_cs.html
pair_dipole.html
pair_dpd.html
@@ -453,9 +454,11 @@ pair_gayberne.html
pair_gran.html
pair_gromacs.html
pair_gw.html
+pair_ilp_graphene_hbn.html
pair_hbond_dreiding.html
pair_hybrid.html
pair_kim.html
+pair_kolmogorov_crespi_full.html
pair_kolmogorov_crespi_z.html
pair_lcbop.html
pair_line_lj.html
diff --git a/doc/src/pair_coul_shield.txt b/doc/src/pair_coul_shield.txt
index 80a79cd383265400fe76517fea0a1fa2b1168461..19f69688d5b6b1d3da1af094a81340cf8cab1b5d 100644
--- a/doc/src/pair_coul_shield.txt
+++ b/doc/src/pair_coul_shield.txt
@@ -13,7 +13,7 @@ pair_style coul/shield command :h3
pair_style coul/shield cutoff tap_flag :pre
cutoff = global cutoff (distance units)
-tap_flag = 0/1 to turn off/on the Tapper function
+tap_flag = 0/1 to turn off/on the taper function
[Examples:]
@@ -23,27 +23,29 @@ pair_coeff 1 2 0.70 :pre
[Description:]
-Style {coul/shield} computes a Coulomb interaction for boron and nitrigon
-atoms locate in different layers of hexagonal boron nitride. This potential must
-be used in combination with the potential "pair_style pair_ilp_gr_hBN"_pair_ilp_gr_hBN.html
+Style {coul/shield} computes a Coulomb interaction for boron and
+nitrogen atoms located in different layers of hexagonal boron
+nitride. This potential is designed be used in combination with
+the pair style "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html
-NOTE: This potential is intended for electrostatic interactions between two different
-layers of hexagonal boron nitride. Therefore, to avoid interaction within the same layers,
-each layer should have a separate molecule id and is recommended to use
-"full" atom style in the data file.
+NOTE: This potential is intended for electrostatic interactions between
+two different layers of hexagonal boron nitride. Therefore, to avoid
+interaction within the same layers, each layer should have a separate
+molecule id and is recommended to use the "full" atom style, so that
+charge and molecule ID information is included.
:c,image(Eqs/pair_coul_shield.jpg)
-Where Tap(r_ij) is the tapper function which provides a continuous cutoff (up to third derivative)
-for interatomic separations larger than r_c "(Maaravi)"_#Maaravi. Here \lambda is the shielding
-parameter that eliminates the short-range sigularity of the classical monopolar electrostatic
-interaction expression "(Maaravi)"_#Maaravi.
+Where Tap(r_ij) is the taper function which provides a continuous cutoff
+(up to third derivative) for inter-atomic separations larger than r_c
+"(Maaravi)"_#Maaravi1. Here {lambda} is the shielding parameter that
+eliminates the short-range singularity of the classical mono-polar
+electrostatic interaction expression "(Maaravi)"_#Maaravi1.
-The shielding parameter \lambda (1/distance units) must be defined for each pair of atom
-types via the "pair_coeff"_pair_coeff.html command as in the example
-above, or in the data file or restart files read by the
-"read_data"_read_data.html or "read_restart"_read_restart.html
-commands:
+The shielding parameter {lambda} (1/distance units) must be defined for
+each pair of atom types via the "pair_coeff"_pair_coeff.html command as
+in the example above, or in the data file or restart files read by the
+"read_data"_read_data.html or "read_restart"_read_restart.html commands:
The global cutoff (r_c) specified in the pair_style command is used.
@@ -51,13 +53,14 @@ The global cutoff (r_c) specified in the pair_style command is used.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
-This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs.
+This pair style does not support parameter mixing. Coefficients must
+be given explicitly for each type of particle pairs.
-The "pair_modify"_pair_modify.html table option is not relevant
+The "pair_modify"_pair_modify.html {table} option is not relevant
for this pair style.
This pair style does not support the "pair_modify"_pair_modify.html
-tail option for adding long-range tail corrections to energy and
+{tail} option for adding long-range tail corrections to energy and
pressure.
This pair style can only be used via the {pair} keyword of the
@@ -66,18 +69,18 @@ This pair style can only be used via the {pair} keyword of the
[Restrictions:]
-This style is part of the "user-misc" package. It is only enabled
+This style is part of the USER-MISC package. It is only enabled
if LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_2_3 section for more info.
[Related commands:]
"pair_coeff"_pair_coeff.html
-"pair_style pair_ilp_gr_hBN"_pair_ilp_gr_hBN.html
+"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html
[Default:] tap_flag = 1
:line
-:link(Maaravi)
+:link(Maaravi1)
[(Maaravi)] T. Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017).
diff --git a/doc/src/pair_ilp_gr_hBN.txt b/doc/src/pair_ilp_graphene_hbn.txt
similarity index 50%
rename from doc/src/pair_ilp_gr_hBN.txt
rename to doc/src/pair_ilp_graphene_hbn.txt
index c38988db4013a21390504e850785b5c4ff118a2c..42a27aa2dd9592967e37a102edab205037f5446f 100644
--- a/doc/src/pair_ilp_gr_hBN.txt
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -6,64 +6,68 @@
:line
-pair_style ILP/graphene/hBN command :h3
+pair_style ilp/graphene/hbn command :h3
[Syntax:]
-pair_style hybrid/overlay ILP/graphene/hBN cutoff tap_flag :pre
+pair_style hybrid/overlay ilp/graphene/hbn cutoff tap_flag :pre
cutoff = global cutoff (distance units)
-tap_flag = 0/1 to turn off/on the Tapper function
+tap_flag = 0/1 to turn off/on the taper function
[Examples:]
-pair_style hybrid/overlay ILP/graphene/hBN 16.0 1
-pair_coeff * * ILP/graphene/hBN BNCH.ILP B N C :pre
+pair_style hybrid/overlay ilp/graphene/hbn 16.0 1
+pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre
-pair_style hybrid/overlay rebo tersoff ILP/graphene/hBN 16.0 coul/shield 16.0
+pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
pair_coeff * * rebo CH.airebo NULL NULL C
pair_coeff * * tersoff BNC.tersoff B N NULL
-pair_coeff * * ILP/graphene/hBN BNCH.ILP B N C :pre
+pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre
pair_coeff 1 1 coul/shield 0.70
pair_coeff 1 2 coul/shield 0.69498201415576216335
pair_coeff 2 2 coul/shield 0.69
[Description:]
-The {ILP/graphene/hBN} style computes the registry-dependent interlayer potential (RDILP)
-potential as described in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi. The normals are calculated in
-the way as described in "(Kolmogorov)"_#Kolmogorov.
+The {ILP/graphene/hBN} style computes the registry-dependent interlayer
+potential (RDILP) potential as described in "(Leven)"_#Leven and
+"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described
+in "(Kolmogorov)"_#Kolmogorov2.
:c,image(Eqs/pair_ilp_gr_hBN.jpg)
-Where Tap(r_ij) is the tapper function which provides a continuous cutoff (up to third derivative)
-for interatomic separations larger than r_c "(Maaravi)"_#Maaravi. The definitons of each parameter
-in the above equation can be found in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi.
+Where Tap(r_ij) is the taper function which provides a continuous
+cutoff (up to third derivative) for interatomic separations larger than
+r_c "(Maaravi)"_#Maaravi2. The definitons of each parameter in the above
+equation can be found in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2.
It is important to include all the pairs to build the neighbor list for
calculating the normals.
-NOTE: This potential is intended for interactions between two different layers
-of graphene or hexagonal boron nitride. Therefore, to avoid interaction within
-the same layers, each layer should have a separate molecule id and is recommended
-to use "full" atom style in the data file.
+NOTE: This potential is intended for interactions between two different
+layers of graphene or hexagonal boron nitride. Therefore, to avoid
+interaction within the same layers, each layer should have a separate
+molecule id and is recommended to use "full" atom style in the data
+file.
-The parameter file (e.g. BNCH.ILP), is intended for use with metal
-"units"_units.html, with energies in meV. Two additional parameters, {S},
-and {rcut} are included in the parameter file. {S} is designed to
+The parameter file (e.g. BNCH.ILP), is intended for use with {metal}
+"units"_units.html, with energies in meV. Two additional parameters,
+{S}, and {rcut} are included in the parameter file. {S} is designed to
facilitate scaling of energies. {rcut} is designed to build the neighbor
list for calculating the normals for each atom pair.
-NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP), are
-fitted with tapper function by setting the cutoff equal to 16.0 Angstrom.
-Using different cutoff or tapper function should be careful.
+NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP),
+are fitted with taper function by setting the cutoff equal to 16.0
+Angstrom. Using different cutoff or taper function should be careful.
-NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented, BNCH-old.ILP
-contains the paramters published in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi, which
-is only suitable for long-range interaction. The paramters in BNCH.ILP provides
-a good description both for short- and long-range interaction. This is useful for
-simulations in the high pressure (small interlayer distances) regime. The comparison of
-two sets of paramters can be found in "(Ouyang)"_#Ouyang.
+NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented,
+BNCH-old.ILP contains the parameters published in "(Leven)"_#Leven and
+"(Maaravi)"_#Maaravi2, which is only suitable for long-range
+interaction. The parameters in BNCH.ILP provides a good description both
+for short- and long-range interaction. This is useful for simulations in
+the high pressure (small interlayer distances) regime. The comparison of
+two sets of parameters can be found in "(Ouyang)"_#Ouyang.
This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.
@@ -72,11 +76,13 @@ Other interactions can be set to zero using pair_style {none}.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
-This pair style does not support the pair_modify mix, shift, table, and tail options.
+This pair style does not support the pair_modify mix, shift, table, and
+tail options.
-This pair style does not write their information to binary restart files,
-since it is stored in potential files. Thus, you need to re-specify the
-pair_style and pair_coeff commands in an input script that reads a restart file.
+This pair style does not write their information to binary restart
+files, since it is stored in potential files. Thus, you need to
+re-specify the pair_style and pair_coeff commands in an input script
+that reads a restart file.
[Restrictions:]
@@ -84,11 +90,14 @@ This fix is part of the USER-MISC package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
-This pair potential requires the newton setting to be “on†for pair interactions.
+This pair potential requires the newton setting to be {on} for pair
+interactions.
-The BNCH.ILP potential file provided with LAMMPS (see the potentials directory) are parameterized for metal units.
-You can use this potential with any LAMMPS units, but you would need to create your BNCH.ILP potential file with
-coefficients listed in the appropriate units, if your simulation doesn’t use “metal†units.
+The BNCH.ILP potential file provided with LAMMPS (see the potentials
+directory) are parameterized for {metal} units. You can use this
+potential with any LAMMPS units, but you would need to create your
+BNCH.ILP potential file with coefficients listed in the appropriate
+units, if your simulation does not use {metal} units.
[Related commands:]
@@ -106,10 +115,10 @@ coefficients listed in the appropriate units, if your simulation doesn’t use
:link(Leven)
[(Leven)] I. Leven et al, J. Chem.Theory Comput. 12, 2896-905 (2016)
-:link(Maaravi)
+:link(Maaravi2)
[(Maaravi)] T. Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017).
-:link(Kolmogorov)
+:link(Kolmogorov2)
[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
:link(Ouyang)
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
index f921fc043a6fe8ef8fe21a8f83c24da67ea2c8f9..7df1b4d02d364eeadfdb1eefc2d32ae2aac45c9c 100644
--- a/doc/src/pair_kolmogorov_crespi_full.txt
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -10,10 +10,10 @@ pair_style kolmogorov/crespi/full command :h3
[Syntax:]
-pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag:pre
+pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre
cutoff = global cutoff (distance units)
-tap_flag = 0/1 to turn off/on the Tapper function
+tap_flag = 0/1 to turn off/on the taper function
[Examples:]
@@ -27,23 +27,25 @@ pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre
[Description:]
-The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi interaction
-potential as described in "(Kolmogorov)"_#Kolmogorov. No simplification is made,
+The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi
+interaction potential as described in "(Kolmogorov)"_#Kolmogorov1.
+No simplification is made,
:c,image(Eqs/pair_kolmogorov_crespi_full.jpg)
-It is important to have a suffiently large cutoff to ensure smooth forces and
-to include all the pairs to build the neighbor list for calculating the normals.
-Energies are shifted so that they go continously to zero at the cutoff assuming
-that the exponential part of {Vij} (first term) decays sufficiently fast.
-This shift is achieved by the last term in the equation for {Vij} above.
+It is important to have a sufficiently large cutoff to ensure smooth
+forces and to include all the pairs to build the neighbor list for
+calculating the normals. Energies are shifted so that they go
+continuously to zero at the cutoff assuming that the exponential part of
+{Vij} (first term) decays sufficiently fast. This shift is achieved by
+the last term in the equation for {Vij} above.
-NOTE: This potential is intended for interactions between two different graphene
-layers. Therefore, to avoid interaction within the same layers, each layer
-should have a separate molecule id and is recommended to use
+NOTE: This potential is intended for interactions between two different
+graphene layers. Therefore, to avoid interaction within the same layers,
+each layer should have a separate molecule id and is recommended to use
"full" atom style in the data file.
-The parameter file (e.g. CC.KC), is intended for use with metal
+The parameter file (e.g. CC.KC), is intended for use with {metal}
"units"_units.html, with energies in meV. Two additional parameters, {S},
and {rcut} are included in the parameter file. {S} is designed to
facilitate scaling of energies. {rcut} is designed to build the neighbor
@@ -56,11 +58,13 @@ Other interactions can be set to zero using pair_style {none}.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
-This pair style does not support the pair_modify mix, shift, table, and tail options.
+This pair style does not support the pair_modify mix, shift, table,
+and tail options.
-This pair style does not write their information to binary restart files,
-since it is stored in potential files. Thus, you need to re-specify the
-pair_style and pair_coeff commands in an input script that reads a restart file.
+This pair style does not write their information to binary restart
+files, since it is stored in potential files. Thus, you need to
+re-specify the pair_style and pair_coeff commands in an input script
+that reads a restart file.
[Restrictions:]
@@ -68,23 +72,26 @@ This fix is part of the USER-MISC package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
-This pair potential requires the newton setting to be “on†for pair interactions.
+This pair potential requires the newton setting to be {on} for pair
+interactions.
-The CC.KC potential file provided with LAMMPS (see the potentials directory) are parameterized for metal units.
-You can use this potential with any LAMMPS units, but you would need to create your CC.KC potential file with
-coefficients listed in the appropriate units, if your simulation doesn’t use “metal†units.
+The CC.KC potential file provided with LAMMPS (see the potentials
+folder) are parameterized for metal units. You can use this potential
+with any LAMMPS units, but you would need to create your own custom
+CC.KC potential file with all coefficients converted to the appropriate
+units.
[Related commands:]
"pair_coeff"_pair_coeff.html
"pair_none"_pair_none.html
"pair_style hybrid/overlay"_pair_hybrid.html
-"pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html
-"pair_style pair_ilp_gr_hBN"_pair_ilp_gr_hBN.html
+"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html
+"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html
[Default:] tap_flag = 0
:line
-:link(Kolmogorov)
+:link(Kolmogorov1)
[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt
index c7a6d4194f0be32b336d72ff99abca4a65ee22f8..c7e005a591c04b712f0bb2ed3a640b1ea8e3e5e1 100644
--- a/doc/src/pair_kolmogorov_crespi_z.txt
+++ b/doc/src/pair_kolmogorov_crespi_z.txt
@@ -25,7 +25,7 @@ pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre
[Description:]
The {kolmogorov/crespi/z} style computes the Kolmogorov-Crespi interaction
-potential as described in "(KC05)"_#KC05. An important simplification is made,
+potential as described in "(Kolmogorov)"_#KC05. An important simplification is made,
which is to take all normals along the z-axis.
:c,image(Eqs/pair_kolmogorov_crespi_z.jpg)
@@ -65,7 +65,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
:line
:link(KC05)
-[(KC05)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
+[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
:link(vanWijk)
[(vanWijk)] M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino,
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index f99c9d1a4b59b69e0fed4b803b279c246030ffc6..202aaa9c0f8354ebadf7a2f24156e3fb19b02fd2 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -24,6 +24,7 @@ Pair Styles :h1
pair_comb
pair_coul
pair_coul_diel
+ pair_coul_shield
pair_cs
pair_dipole
pair_dpd
@@ -42,7 +43,9 @@ Pair Styles :h1
pair_gw
pair_hbond_dreiding
pair_hybrid
+ pair_ilp_graphene_hbn
pair_kim
+ pair_kolmogorov_crespi_full
pair_kolmogorov_crespi_z
pair_lcbop
pair_line_lj