diff --git a/doc/compute_heat_flux.html b/doc/compute_heat_flux.html
index aed3dfbc4..7a1ba30d7 100644
--- a/doc/compute_heat_flux.html
+++ b/doc/compute_heat_flux.html
@@ -1,191 +1,191 @@
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>compute heat/flux command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>compute ID group-ID heat/flux ke-ID pe-ID stress-ID
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
<LI>heat/flux = style name of this compute command
<LI>ke-ID = ID of a compute that calculates per-atom kinetic energy
<LI>pe-ID = ID of a compute that calculates per-atom potential energy
<LI>stress-ID = ID of a compute that calculates per-atom stress
</UL>
<P><B>Examples:</B>
</P>
<PRE>compute myFlux all heat/flux myKE myPE myStress
</PRE>
<P><B>Description:</B>
</P>
<P>Define a computation that calculates the heat flux vector based on
contributions from atoms in the specified group. This can be used by
itself to measure the heat flux into or out of a reservoir of atoms,
or to calculate a thermal conductivity using the Green-Kubo formalism.
</P>
<P>See the <A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>
command for details on how to compute thermal conductivity in an
alternate way, via the Muller-Plathe method. See the <A HREF = "fix_heat">fix
heat</A> command for a way to control the heat added or
subtracted to a group of atoms.
</P>
<P>The compute takes three arguments which are IDs of other
<A HREF = "compute.html">computes</A>. One calculates per-atom kinetic energy
(<I>ke-ID</I>), one calculates per-atom potential energy (<I>pe-ID)</I>, and the
third calcualtes per-atom stress (<I>stress-ID</I>). These should be
defined for the same group used by compute heat/flux, though LAMMPS
does not check for this.
</P>
<P>The Green-Kubo formulas relate the ensemble average of the
auto-correlation of the heat flux J to the thermal conductivity kappa:
</P>
<CENTER><IMG SRC = "Eqs/heat_flux_J.jpg">
</CENTER>
<CENTER><IMG SRC = "Eqs/heat_flux_k.jpg">
</CENTER>
<P>Ei in the first term of the equation for J is the per-atom energy
(potential and kinetic). This is calculated by the computes <I>ke-ID</I>
and <I>pe-ID</I>. Si in the second term of the equation for J is the
per-atom stress tensor calculated by the compute <I>stress-ID</I>. The
tensor multiplies Vi as a 3x3 matrix-vector multiply to yield a
vector. Note that as discussed below, the 1/V scaling factor in the
equation for J is NOT included in the calculation performed by this
compute; you need to add it for a volume appropriate to the atoms
included in the calculation.
</P>
<P>IMPORTANT NOTE: The <A HREF = "compute_pe_atom.html">compute pe/atom</A> and
<A HREF = "compute_stress_atom.html">compute stress/atom</A> commands have options
for which terms to include in their calculation (pair, bond, etc).
The heat flux calculation will thus include exactly the same terms.
Note that neither of those computes is able to include a long-range
Coulombic contribution to the per-atom energy or stress.
</P>
<P>This compute calculates 6 quantities and stores them in a 6-component
vector. The first 3 components are the x, y, z components of the full
heat flux vector, i.e. (Jx, Jy, Jz). The next 3 components are the x,
y, z components of just the convective portion of the flux, i.e. the
first term in the equation for J above.
</P>
<HR>
<P>The heat flux can be output every so many timesteps (e.g. via the
<A HREF = "thermo_style.html">thermo_style custom</A> command). Then as a
post-processing operation, an autocorrelation can be performed, its
integral estimated, and the Green-Kubo formula above evaluated.
</P>
<P>Here is an example of this procedure. First a LAMMPS input script for
solid Ar is appended below. A Python script
<A HREF = "Scripts/correlate.py">correlate.py</A> is also given, which calculates
the autocorrelation of the flux output in the logfile flux.log,
produced by the LAMMPS run. It is invoked as
</P>
<PRE>correlate.py flux.log -c 3 -s 200
</PRE>
<P>The resulting data lists the autocorrelation in column 1 and the
integral of the autocorrelation in column 2. After running the
correlate.py script, the value of the integral is ~9e-11. This has to
be multiplied by V/(kB T^2) times the sample interval and the
appropriate unit conversion factors. For real <A HREF = "units.html">units</A> in
LAMMPS,
</P>
<PRE>lamda (KCal/(mol fmsec Ang K)) = V/(k_B*(T^2)) x "thermo" output frequency x timestep
</PRE>
<P>where
</P>
<PRE>V = 10213.257 Angs^3
-k_B = 1.98816 KCal/(mol K)
+k_B = 1.98721e-3 KCal/(mol K)
T = ~70K
</PRE>
<P>Therefore, lamda = 3.7736e-6 (KCal/(mol fs A K)).
</P>
<P>Converting to W/mK gives:
</P>
<PRE>3.7736e-6 * (4182 / (1e-15 * 1e-10 * N_Avogradro)) =
3.7736e-6 * 69443.837 =
~0.26 W/mK
</PRE>
<HR>
<P><B>Output info:</B>
</P>
<P>This compute calculates a global vector of length 6 (total heat flux
vector, followed by conductive heat flux vector), which can be
accessed by indices 1-6. These values can be used by any command that
uses global vector values from a compute as input. See <A HREF = "Section_howto.html#4_15">this
section</A> for an overview of LAMMPS output
options.
</P>
<P>The vector values calculated by this compute are "extensive", meaning
they scale with the number of atoms in the simulation. They can be
divided by the appropriate volume to get a flux, which would then be
an "intensive" value, meaning independent of the number of atoms in
the simulation. Note that if the compute is "all", then the
appropriate volume to divide by is the simulation box volume.
However, if a sub-group is used, it should be the volume containing
those atoms.
</P>
<P>The vector values will be in energy*velocity <A HREF = "units.html">units</A>. Once
divided by a volume the units will be that of flux, namely
energy/area/time <A HREF = "units.html">units</A>
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>
</P>
<P><B>Default:</B> none
</P>
<HR>
<H4>Sample LAMMPS input script
</H4>
<PRE>atom_style atomic
units real
dimension 3
boundary p p p
lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
mass 1 39.948
pair_style lj/cut 13.0
pair_coeff * * 0.2381 3.405
group every region box
velocity all create 70 102486 mom yes rot yes dist gaussian
timestep 4.0
thermo 10
</PRE>
<PRE># ------------- Equilibration and thermalisation ----------------
</PRE>
<PRE>fix NPT all npt 70 70 10 xyz 0.0 0.0 100.0 drag 0.2
run 8000
unfix NPT
</PRE>
<PRE># --------------- Equilibration in nve -----------------
</PRE>
<PRE>fix NVE all nve
run 8000
</PRE>
<PRE># -------------- Flux calculation in nve ---------------
</PRE>
<PRE>reset_timestep 0
-compute myKE all pe/atom
-compute myPE all ke/atom
+compute myKE all ke/atom
+compute myPE all pe/atom
compute myStress all stress/atom
compute flux all heat/flux myKE myPE myStress
log flux.log
variable J equal c_flux[1]/vol
thermo_style custom step temp v_J
run 100000
</PRE>
</HTML>
diff --git a/doc/compute_heat_flux.txt b/doc/compute_heat_flux.txt
index 78b1d7d68..b3a4df786 100644
--- a/doc/compute_heat_flux.txt
+++ b/doc/compute_heat_flux.txt
@@ -1,186 +1,186 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute heat/flux command :h3
[Syntax:]
compute ID group-ID heat/flux ke-ID pe-ID stress-ID :pre
ID, group-ID are documented in "compute"_compute.html command
heat/flux = style name of this compute command
ke-ID = ID of a compute that calculates per-atom kinetic energy
pe-ID = ID of a compute that calculates per-atom potential energy
stress-ID = ID of a compute that calculates per-atom stress :ul
[Examples:]
compute myFlux all heat/flux myKE myPE myStress :pre
[Description:]
Define a computation that calculates the heat flux vector based on
contributions from atoms in the specified group. This can be used by
itself to measure the heat flux into or out of a reservoir of atoms,
or to calculate a thermal conductivity using the Green-Kubo formalism.
See the "fix thermal/conductivity"_fix_thermal_conductivity.html
command for details on how to compute thermal conductivity in an
alternate way, via the Muller-Plathe method. See the "fix
heat"_fix_heat command for a way to control the heat added or
subtracted to a group of atoms.
The compute takes three arguments which are IDs of other
"computes"_compute.html. One calculates per-atom kinetic energy
({ke-ID}), one calculates per-atom potential energy ({pe-ID)}, and the
third calcualtes per-atom stress ({stress-ID}). These should be
defined for the same group used by compute heat/flux, though LAMMPS
does not check for this.
The Green-Kubo formulas relate the ensemble average of the
auto-correlation of the heat flux J to the thermal conductivity kappa:
:c,image(Eqs/heat_flux_J.jpg)
:c,image(Eqs/heat_flux_k.jpg)
Ei in the first term of the equation for J is the per-atom energy
(potential and kinetic). This is calculated by the computes {ke-ID}
and {pe-ID}. Si in the second term of the equation for J is the
per-atom stress tensor calculated by the compute {stress-ID}. The
tensor multiplies Vi as a 3x3 matrix-vector multiply to yield a
vector. Note that as discussed below, the 1/V scaling factor in the
equation for J is NOT included in the calculation performed by this
compute; you need to add it for a volume appropriate to the atoms
included in the calculation.
IMPORTANT NOTE: The "compute pe/atom"_compute_pe_atom.html and
"compute stress/atom"_compute_stress_atom.html commands have options
for which terms to include in their calculation (pair, bond, etc).
The heat flux calculation will thus include exactly the same terms.
Note that neither of those computes is able to include a long-range
Coulombic contribution to the per-atom energy or stress.
This compute calculates 6 quantities and stores them in a 6-component
vector. The first 3 components are the x, y, z components of the full
heat flux vector, i.e. (Jx, Jy, Jz). The next 3 components are the x,
y, z components of just the convective portion of the flux, i.e. the
first term in the equation for J above.
:line
The heat flux can be output every so many timesteps (e.g. via the
"thermo_style custom"_thermo_style.html command). Then as a
post-processing operation, an autocorrelation can be performed, its
integral estimated, and the Green-Kubo formula above evaluated.
Here is an example of this procedure. First a LAMMPS input script for
solid Ar is appended below. A Python script
"correlate.py"_Scripts/correlate.py is also given, which calculates
the autocorrelation of the flux output in the logfile flux.log,
produced by the LAMMPS run. It is invoked as
correlate.py flux.log -c 3 -s 200 :pre
The resulting data lists the autocorrelation in column 1 and the
integral of the autocorrelation in column 2. After running the
correlate.py script, the value of the integral is ~9e-11. This has to
be multiplied by V/(kB T^2) times the sample interval and the
appropriate unit conversion factors. For real "units"_units.html in
LAMMPS,
lamda (KCal/(mol fmsec Ang K)) = V/(k_B*(T^2)) x "thermo" output frequency x timestep :pre
where
V = 10213.257 Angs^3
-k_B = 1.98816 KCal/(mol K)
+k_B = 1.98721e-3 KCal/(mol K)
T = ~70K :pre
Therefore, lamda = 3.7736e-6 (KCal/(mol fs A K)).
Converting to W/mK gives:
3.7736e-6 * (4182 / (1e-15 * 1e-10 * N_Avogradro)) =
3.7736e-6 * 69443.837 =
~0.26 W/mK :pre
:line
[Output info:]
This compute calculates a global vector of length 6 (total heat flux
vector, followed by conductive heat flux vector), which can be
accessed by indices 1-6. These values can be used by any command that
uses global vector values from a compute as input. See "this
section"_Section_howto.html#4_15 for an overview of LAMMPS output
options.
The vector values calculated by this compute are "extensive", meaning
they scale with the number of atoms in the simulation. They can be
divided by the appropriate volume to get a flux, which would then be
an "intensive" value, meaning independent of the number of atoms in
the simulation. Note that if the compute is "all", then the
appropriate volume to divide by is the simulation box volume.
However, if a sub-group is used, it should be the volume containing
those atoms.
The vector values will be in energy*velocity "units"_units.html. Once
divided by a volume the units will be that of flux, namely
energy/area/time "units"_units.html
[Restrictions:] none
[Related commands:]
"fix thermal/conductivity"_fix_thermal_conductivity.html
[Default:] none
:line
Sample LAMMPS input script :h4
atom_style atomic
units real
dimension 3
boundary p p p
lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
mass 1 39.948
pair_style lj/cut 13.0
pair_coeff * * 0.2381 3.405
group every region box
velocity all create 70 102486 mom yes rot yes dist gaussian
timestep 4.0
thermo 10 :pre
# ------------- Equilibration and thermalisation ---------------- :pre
fix NPT all npt 70 70 10 xyz 0.0 0.0 100.0 drag 0.2
run 8000
unfix NPT :pre
# --------------- Equilibration in nve ----------------- :pre
fix NVE all nve
run 8000 :pre
# -------------- Flux calculation in nve --------------- :pre
reset_timestep 0
-compute myKE all pe/atom
-compute myPE all ke/atom
+compute myKE all ke/atom
+compute myPE all pe/atom
compute myStress all stress/atom
compute flux all heat/flux myKE myPE myStress
log flux.log
variable J equal c_flux\[1\]/vol
thermo_style custom step temp v_J
run 100000 :pre
diff --git a/doc/pair_buck_coul.html b/doc/pair_buck_coul.html
index 7d54244cc..cc685e660 100644
--- a/doc/pair_buck_coul.html
+++ b/doc/pair_buck_coul.html
@@ -1,154 +1,154 @@
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>pair_style buck/coul command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style buck/coul flag_buck flag_coul cutoff (cutoff2)
</PRE>
<UL><LI>flag_buck = <I>long</I> or <I>cut</I>
<PRE> <I>long</I> = use Kspace long-range summation for the dispersion term 1/r^6
<I>cut</I> = use a cutoff
</PRE>
<LI>flag_coul = <I>long</I> or <I>off</I>
<PRE> <I>long</I> = use Kspace long-range summation for the Coulombic term 1/r
<I>off</I> = omit the Coulombic term
</PRE>
<LI>cutoff = global cutoff for Buckingham (and Coulombic if only 1 cutoff) (distance units)
<LI>cutoff2 = global cutoff for Coulombic (optional) (distance units)
</UL>
<P><B>Examples:</B>
</P>
<PRE>pair_style buck/coul cut off 2.5
pair_style buck/coul cut long 2.5 4.0
pair_style buck/coul long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>buck/coul</I> style computes a Buckingham potential (exp/6 instead of
Lennard-Jones 12/6) and Coulombic potential, given by
</P>
<CENTER><IMG SRC = "Eqs/pair_buck.jpg">
</CENTER>
<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
</CENTER>
<P>Rc is the cutoff. If one cutoff is specified in the pair_style
command, it is used for both the Buckingham and Coulombic terms. If
two cutoffs are specified, they are used as cutoffs for the Buckingham
and Coulombic terms respectively.
</P>
<P>The purpose of this pair style is to capture long-range interactions
resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
-interactions. This is done by use of the <I>flag_lj</I> and <I>flag_coul</I>
+interactions. This is done by use of the <I>flag_buck</I> and <I>flag_coul</I>
settings. The "<A HREF = "#Ismail">Ismail</A> paper has more details on when it is
appropriate to include long-range 1/r^6 interactions, using this
potential.
</P>
-<P>If <I>flag_lj</I> is set to <I>long</I>, no cutoff is used on the Buckingham
+<P>If <I>flag_buck</I> is set to <I>long</I>, no cutoff is used on the Buckingham
1/r^6 dispersion term. The long-range portion is calculated by using
the <A HREF = "kspace_style.html">kspace_style ewald/n</A> command. The specified
Buckingham cutoff then determines which portion of the Buckingham
interactions are computed directly by the pair potential versus which
part is computed in reciprocal space via the Kspace style. If
-<I>flag_lj</I> is set to <I>cut</I>, the Buckingham interactions are simply
+<I>flag_buck</I> is set to <I>cut</I>, the Buckingham interactions are simply
cutoff, as with <A HREF = "pair_buck.html">pair_style buck</A>.
</P>
<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
interactions. The long-range portion is calculated by using any
style, including <I>ewald/n</I> of the <A HREF = "kspace_style.html">kspace_style</A>
command. Note that if <I>flag_buck</I> is also set to long, then only the
<I>ewald/n</I> Kspace style can perform the long-range calculations for
both the Buckingham and Coulombic interactions. If <I>flag_coul</I> is set
to <I>off</I>, Coulombic interactions are not computed.
</P>
<P>The following coefficients must be defined for each pair of atoms
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
above, or in the data file or restart files read by the
<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
commands:
</P>
<UL><LI>A (energy units)
<LI>rho (distance units)
<LI>C (energy-distance^6 units)
<LI>cutoff (distance units)
<LI>cutoff2 (distance units)
</UL>
<P>The second coefficient, rho, must be greater than zero.
</P>
<P>The latter 2 coefficients are optional. If not specified, the global
Buckingham and Coulombic cutoffs specified in the pair_style command
are used. If only one cutoff is specified, it is used as the cutoff
for both Buckingham and Coulombic interactions for this type pair. If
both coefficients are specified, they are used as the Buckingham and
Coulombic cutoffs for this type pair. Note that if you are using
<I>flag_buck</I> set to <I>long</I>, you cannot specify a Buckingham cutoff for
an atom type pair, since only one global Buckingham cutoff is allowed.
Similarly, if you are using <I>flag_coul</I> set to <I>long</I>, you cannot
specify a Coulombic cutoff for an atom type pair, since only one
global Coulombic cutoff is allowed.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
<P>This pair styles does not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly.
</P>
<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
option for the energy of the exp() and 1/r^6 portion of the pair
interaction, assuming <I>flag_buck</I> is <I>cut</I>.
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
shift option for the energy of the Buckingham portion of the pair
interaction.
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
table option since a tabulation capability has not yet been added to
this potential.
</P>
<P>This pair style write its information to <A HREF = "restart.html">binary restart
files</A>, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file.
</P>
<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I>
keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the
pairwise forces can be partitioned by distance at different levels of
the rRESPA hierarchy. See the <A HREF = "run_style.html">run_style</A> command for
details.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>This style is part of the "user-ewaldn" package. It is only enabled
if LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "Ismail"></A>
<P><B>(Ismail)</B> Ismail, Tsige, In 't Veld, Grest, Molecular Physics
(accepted) (2007).
</P>
</HTML>
diff --git a/doc/pair_buck_coul.txt b/doc/pair_buck_coul.txt
index 66b7f56a3..1a6d42d86 100644
--- a/doc/pair_buck_coul.txt
+++ b/doc/pair_buck_coul.txt
@@ -1,143 +1,143 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style buck/coul command :h3
[Syntax:]
pair_style buck/coul flag_buck flag_coul cutoff (cutoff2) :pre
flag_buck = {long} or {cut} :ulb,l
{long} = use Kspace long-range summation for the dispersion term 1/r^6
{cut} = use a cutoff :pre
flag_coul = {long} or {off} :l
{long} = use Kspace long-range summation for the Coulombic term 1/r
{off} = omit the Coulombic term :pre
cutoff = global cutoff for Buckingham (and Coulombic if only 1 cutoff) (distance units) :l
cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule
[Examples:]
pair_style buck/coul cut off 2.5
pair_style buck/coul cut long 2.5 4.0
pair_style buck/coul long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4 :pre
[Description:]
The {buck/coul} style computes a Buckingham potential (exp/6 instead of
Lennard-Jones 12/6) and Coulombic potential, given by
:c,image(Eqs/pair_buck.jpg)
:c,image(Eqs/pair_coulomb.jpg)
Rc is the cutoff. If one cutoff is specified in the pair_style
command, it is used for both the Buckingham and Coulombic terms. If
two cutoffs are specified, they are used as cutoffs for the Buckingham
and Coulombic terms respectively.
The purpose of this pair style is to capture long-range interactions
resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
-interactions. This is done by use of the {flag_lj} and {flag_coul}
+interactions. This is done by use of the {flag_buck} and {flag_coul}
settings. The ""Ismail"_#Ismail paper has more details on when it is
appropriate to include long-range 1/r^6 interactions, using this
potential.
-If {flag_lj} is set to {long}, no cutoff is used on the Buckingham
+If {flag_buck} is set to {long}, no cutoff is used on the Buckingham
1/r^6 dispersion term. The long-range portion is calculated by using
the "kspace_style ewald/n"_kspace_style.html command. The specified
Buckingham cutoff then determines which portion of the Buckingham
interactions are computed directly by the pair potential versus which
part is computed in reciprocal space via the Kspace style. If
-{flag_lj} is set to {cut}, the Buckingham interactions are simply
+{flag_buck} is set to {cut}, the Buckingham interactions are simply
cutoff, as with "pair_style buck"_pair_buck.html.
If {flag_coul} is set to {long}, no cutoff is used on the Coulombic
interactions. The long-range portion is calculated by using any
style, including {ewald/n} of the "kspace_style"_kspace_style.html
command. Note that if {flag_buck} is also set to long, then only the
{ewald/n} Kspace style can perform the long-range calculations for
both the Buckingham and Coulombic interactions. If {flag_coul} is set
to {off}, Coulombic interactions are not computed.
The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples
above, or in the data file or restart files read by the
"read_data"_read_data.html or "read_restart"_read_restart.html
commands:
A (energy units)
rho (distance units)
C (energy-distance^6 units)
cutoff (distance units)
cutoff2 (distance units) :ul
The second coefficient, rho, must be greater than zero.
The latter 2 coefficients are optional. If not specified, the global
Buckingham and Coulombic cutoffs specified in the pair_style command
are used. If only one cutoff is specified, it is used as the cutoff
for both Buckingham and Coulombic interactions for this type pair. If
both coefficients are specified, they are used as the Buckingham and
Coulombic cutoffs for this type pair. Note that if you are using
{flag_buck} set to {long}, you cannot specify a Buckingham cutoff for
an atom type pair, since only one global Buckingham cutoff is allowed.
Similarly, if you are using {flag_coul} set to {long}, you cannot
specify a Coulombic cutoff for an atom type pair, since only one
global Coulombic cutoff is allowed.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]:
This pair styles does not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly.
This pair style supports the "pair_modify"_pair_modify.html shift
option for the energy of the exp() and 1/r^6 portion of the pair
interaction, assuming {flag_buck} is {cut}.
This pair style does not support the "pair_modify"_pair_modify.html
shift option for the energy of the Buckingham portion of the pair
interaction.
This pair style does not support the "pair_modify"_pair_modify.html
table option since a tabulation capability has not yet been added to
this potential.
This pair style write its information to "binary restart
files"_restart.html, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file.
This pair style supports the use of the {inner}, {middle}, and {outer}
keywords of the "run_style respa"_run_style.html command, meaning the
pairwise forces can be partitioned by distance at different levels of
the rRESPA hierarchy. See the "run_style"_run_style.html command for
details.
:line
[Restrictions:]
This 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.
[Related commands:]
"pair_coeff"_pair_coeff.html
[Default:] none
:line
:link(Ismail)
[(Ismail)] Ismail, Tsige, In 't Veld, Grest, Molecular Physics
(accepted) (2007).