git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1543 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-02-19 21:47:37 +00:00
parent b0c10be99d
commit aa58c14f80
30 changed files with 74 additions and 74 deletions

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@ -102,7 +102,7 @@ via the <A HREF = "compute_modify.html">compute_modify</A> command.
<P>Computes can be deleted with the <A HREF = "uncompute.html">uncompute</A> command.
</P>
<P>Code for new computes can be added to LAMMPS (see <A HREF = "Section_modify.html">this
section</A> of the manaul) and the results of their
section</A> of the manual) and the results of their
calculations accessed in the various ways described above.
</P>
<P>Each compute style has its own doc page which describes its arguments

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@ -99,7 +99,7 @@ via the "compute_modify"_compute_modify.html command.
Computes can be deleted with the "uncompute"_uncompute.html command.
Code for new computes can be added to LAMMPS (see "this
section"_Section_modify.html of the manaul) and the results of their
section"_Section_modify.html of the manual) and the results of their
calculations accessed in the various ways described above.
Each compute style has its own doc page which describes its arguments

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@ -37,7 +37,7 @@ ave/spatial</A> command or <A HREF = "fix_ave_atom.html">fix
ave/atom</A> command. See <A HREF = "Section_howto.html#4_15">this
section</A> for an overview.
</P>
<P>The per-atom energy is calulated by the various pair, bond, etc
<P>The per-atom energy is calculated by the various pair, bond, etc
potentials defined for the simulation. If no extra keywords are
listed, then the potential energy is the sum of pair, bond, angle,
dihedral, and improper energy. If any extra keywords are listed, then

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@ -34,7 +34,7 @@ ave/spatial"_fix_ave_spatial.html command or "fix
ave/atom"_fix_ave_atom.html command. See "this
section"_Section_howto.html#4_15 for an overview.
The per-atom energy is calulated by the various pair, bond, etc
The per-atom energy is calculated by the various pair, bond, etc
potentials defined for the simulation. If no extra keywords are
listed, then the potential energy is the sum of pair, bond, angle,
dihedral, and improper energy. If any extra keywords are listed, then

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@ -28,7 +28,7 @@ compute myTemp mobile temp/dipole
<P>Define a computation that calculates the temperature of a group of
particles that include a point dipole. The computation is similar to
<A HREF = "compute_temp.html">compute_temp</A>, however, additional degrees of
freedom are inlclude to account for the rotational state of the
freedom are include to account for the rotational state of the
particles. The associated kinetic energy includes a rotational term
KE_rotational = 1/2 I w^2, where I is the moment of inertia and w is
the angular velocity.

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@ -25,7 +25,7 @@ compute myTemp mobile temp/dipole :pre
Define a computation that calculates the temperature of a group of
particles that include a point dipole. The computation is similar to
"compute_temp"_compute_temp.html, however, additional degrees of
freedom are inlclude to account for the rotational state of the
freedom are include to account for the rotational state of the
particles. The associated kinetic energy includes a rotational term
KE_rotational = 1/2 I w^2, where I is the moment of inertia and w is
the angular velocity.

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@ -248,7 +248,7 @@ the atom's dipole.
<P>The <I>quatw</I>, <I>quati</I>, <I>quatj</I>, <I>quatk</I>, <I>tqx</I>, <I>tqy</I>, <I>tqz</I> keywords
are specific to aspherical particles defined with an atom style of
<I>ellipsoid</I>. The first 4 are the components of the quaternion that
define the orientiation of the particle. The final 3 give the
define the orientation of the particle. The final 3 give the
rotational torque on the particle.
</P>
<P>The <I>c_ID</I> and <I>c_ID[N]</I> keywords allow scalar or vector per-atom
@ -329,7 +329,7 @@ and associated functions, which should be a suitable substitute on
machines that do not have the appropriate native header files. This
option can be invoked at build time by adding -DLAMMPS_XDR to the
CCFLAGS variable in the appropriate lo-level Makefile,
e.g. src/MAKE/Makefile.foo. This compatability mode has been tested
e.g. src/MAKE/Makefile.foo. This compatibility mode has been tested
successfully on Cray XT3 and IBM BlueGene/L machines and should also
work on the Cray XT4, IBM BG/P, and Windows XP machines.
</P>

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@ -238,7 +238,7 @@ the atom's dipole.
The {quatw}, {quati}, {quatj}, {quatk}, {tqx}, {tqy}, {tqz} keywords
are specific to aspherical particles defined with an atom style of
{ellipsoid}. The first 4 are the components of the quaternion that
define the orientiation of the particle. The final 3 give the
define the orientation of the particle. The final 3 give the
rotational torque on the particle.
The {c_ID} and {c_ID\[N\]} keywords allow scalar or vector per-atom
@ -319,7 +319,7 @@ and associated functions, which should be a suitable substitute on
machines that do not have the appropriate native header files. This
option can be invoked at build time by adding -DLAMMPS_XDR to the
CCFLAGS variable in the appropriate lo-level Makefile,
e.g. src/MAKE/Makefile.foo. This compatability mode has been tested
e.g. src/MAKE/Makefile.foo. This compatibility mode has been tested
successfully on Cray XT3 and IBM BlueGene/L machines and should also
work on the Cray XT4, IBM BG/P, and Windows XP machines.

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@ -65,7 +65,7 @@ variable, then see the <A HREF = "fix_ave_time.html">fix ave/time</A> command.
</P>
<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
which have the word <I>atom</I> in their style name. See the doc pages for
inidividual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
quantities. <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
ones that can be used with this fix since all other styles of variable
produce global quantities.
@ -76,13 +76,13 @@ produce global quantities.
timesteps the values will be generated in order to contribute to the
average. The final averaged quantities are generated every <I>Nfreq</I>
timesteps. The average is over <I>Nrepeat</I> quantities, computed in the
preceeding portion of the simulation every <I>Nevery</I> timesteps.
<I>Nfreq</I> must be a multiple of <I>Nevery</I> and <I>Nevery</I> must be non-zero
even if <I>Nrepeat</I> is 1.
preceding portion of the simulation every <I>Nevery</I> timesteps. <I>Nfreq</I>
must be a multiple of <I>Nevery</I> and <I>Nevery</I> must be non-zero even if
<I>Nrepeat</I> is 1.
</P>
<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average
on timestep 100. Similary for timesteps 190,192,194,196,198,200 on
on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on
timestep 200, etc.
</P>
<HR>

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@ -54,7 +54,7 @@ variable, then see the "fix ave/time"_fix_ave_time.html command.
"Computes"_compute.html that produce per-atom quantities are those
which have the word {atom} in their style name. See the doc pages for
inidividual "fixes"_fix.html to determine which ones produce per-atom
individual "fixes"_fix.html to determine which ones produce per-atom
quantities. "Variables"_variable.html of style {atom} are the only
ones that can be used with this fix since all other styles of variable
produce global quantities.
@ -65,13 +65,13 @@ The {Nevery}, {Nrepeat}, and {Nfreq} arguments specify on what
timesteps the values will be generated in order to contribute to the
average. The final averaged quantities are generated every {Nfreq}
timesteps. The average is over {Nrepeat} quantities, computed in the
preceeding portion of the simulation every {Nevery} timesteps.
{Nfreq} must be a multiple of {Nevery} and {Nevery} must be non-zero
even if {Nrepeat} is 1.
preceding portion of the simulation every {Nevery} timesteps. {Nfreq}
must be a multiple of {Nevery} and {Nevery} must be non-zero even if
{Nrepeat} is 1.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average
on timestep 100. Similary for timesteps 190,192,194,196,198,200 on
on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on
timestep 200, etc.
:line

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@ -40,7 +40,7 @@ and the computed MSD will not reflect its true displacement. See the
<A HREF = "fix_rigid.html">fix rigid</A> command for details. Thus, to compute the
MSD of rigid bodies as they cross periodic boundaries, you will need
to post-process a <A HREF = "dump.html">dump file</A> containing coordinates of the
atomss in the bodies.
atoms in the bodies.
</P>
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
</P>

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@ -37,7 +37,7 @@ and the computed MSD will not reflect its true displacement. See the
"fix rigid"_fix_rigid.html command for details. Thus, to compute the
MSD of rigid bodies as they cross periodic boundaries, you will need
to post-process a "dump file"_dump.html containing coordinates of the
atomss in the bodies.
atoms in the bodies.
[Restart, fix_modify, output, run start/stop, minimize info:]

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@ -75,7 +75,7 @@ the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_
This means you can change the attributes of this fix's temperature
(e.g. its degrees-of-freedom) via the
<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
during thermodyanmic output via the <A HREF = "thermo_style.html">thermo_style
during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
custom</A> command using the appropriate compute-ID.
It also means that changing attributes of <I>thermo_temp</I> will have no
effect on this fix.

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@ -66,7 +66,7 @@ the "thermo_style"_thermo_style.html command) with ID = {thermo_temp}.
This means you can change the attributes of this fix's temperature
(e.g. its degrees-of-freedom) via the
"compute_modify"_compute_modify.html command or print this temperature
during thermodyanmic output via the "thermo_style
during thermodynamic output via the "thermo_style
custom"_thermo_style.html command using the appropriate compute-ID.
It also means that changing attributes of {thermo_temp} will have no
effect on this fix.

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@ -59,7 +59,7 @@ a constant-energy time integration, so you should not update the same
atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin).
</P>
<P>Each body must have a non-degenerate inertia tensor, which means if
must contain at least 3 non-colinear atoms. Which atoms are in which
must contain at least 3 non-collinear atoms. Which atoms are in which
bodies can be defined via several options.
</P>
<P>For option <I>group</I>, each of the listed groups is treated as a rigid
@ -105,7 +105,7 @@ which includes all the desired rigid bodies. LAMMPS will allow
multiple poems fixes to be defined, but it is more expensive.
</P>
<P>The degrees-of-freedom removed by coupled rigid bodies are accounted
for in temperature and pressure computations. Similary, the rigid
for in temperature and pressure computations. Similarly, the rigid
body contribution to the pressure virial is also accounted for. The
latter is only correct if forces within the bodies have been turned
off, and there is only a single fix poems defined.

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@ -52,7 +52,7 @@ a constant-energy time integration, so you should not update the same
atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin).
Each body must have a non-degenerate inertia tensor, which means if
must contain at least 3 non-colinear atoms. Which atoms are in which
must contain at least 3 non-collinear atoms. Which atoms are in which
bodies can be defined via several options.
For option {group}, each of the listed groups is treated as a rigid
@ -98,7 +98,7 @@ which includes all the desired rigid bodies. LAMMPS will allow
multiple poems fixes to be defined, but it is more expensive.
The degrees-of-freedom removed by coupled rigid bodies are accounted
for in temperature and pressure computations. Similary, the rigid
for in temperature and pressure computations. Similarly, the rigid
body contribution to the pressure virial is also accounted for. The
latter is only correct if forces within the bodies have been turned
off, and there is only a single fix poems defined.

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@ -51,7 +51,7 @@ do not drift during the simulation due to random perturbations
the <I>units</I> keyword, as discussed below. One or more x,y,z values can
also be specified as NULL, which means exclude that dimension from
this operation. Or it can be specified as INIT which means to
constain the center-of-mass to its initial value at the beginning of
constrain the center-of-mass to its initial value at the beginning of
the run.
</P>
<P>The center-of-mass (COM) is computed for the group specified by the
@ -110,7 +110,7 @@ This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>
<P>This fix should not be used with an x,y,z setting that causes a large
shift in the system on the 1st timestep, due to the requested COM
being very different from the initial COM. This could cause atoms to
be lost,especially in parallel. Instead, use the
be lost, especially in parallel. Instead, use the
<A HREF = "displace_atoms.html">displace_atoms</A> command, which can be used to
move atoms a large distance.
</P>

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@ -43,7 +43,7 @@ Distance units for the x,y,z values are determined by the setting of
the {units} keyword, as discussed below. One or more x,y,z values can
also be specified as NULL, which means exclude that dimension from
this operation. Or it can be specified as INIT which means to
constain the center-of-mass to its initial value at the beginning of
constrain the center-of-mass to its initial value at the beginning of
the run.
The center-of-mass (COM) is computed for the group specified by the
@ -102,7 +102,7 @@ This fix is not invoked during "energy minimization"_minimize.html.
This fix should not be used with an x,y,z setting that causes a large
shift in the system on the 1st timestep, due to the requested COM
being very different from the initial COM. This could cause atoms to
be lost,especially in parallel. Instead, use the
be lost, especially in parallel. Instead, use the
"displace_atoms"_displace_atoms.html command, which can be used to
move atoms a large distance.

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@ -56,7 +56,7 @@ pair_coeff 1 1 100.0 2.0 150.0 3.5
</P>
<P>The <I>lj/charmm</I> styles compute LJ and Coulombic interactions with an
additional switching function S(r) that ramps the energy and force
smoothly to zero between an inner and outer cuoff. It is a widely
smoothly to zero between an inner and outer cutoff. It is a widely
used potential in the <A HREF = "http://www.scripps.edu/brooks">CHARMM</A> MD code.
See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
field.

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@ -49,7 +49,7 @@ pair_coeff 1 1 100.0 2.0 150.0 3.5 :pre
The {lj/charmm} styles compute LJ and Coulombic interactions with an
additional switching function S(r) that ramps the energy and force
smoothly to zero between an inner and outer cuoff. It is a widely
smoothly to zero between an inner and outer cutoff. It is a widely
used potential in the "CHARMM"_http://www.scripps.edu/brooks MD code.
See "(MacKerell)"_#MacKerell for a description of the CHARMM force
field.

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@ -15,7 +15,7 @@
</P>
<PRE>pair_coeff I J args
</PRE>
<UL><LI>I,J = atom types (see asterik form below)
<UL><LI>I,J = atom types (see asterisk form below)
<LI>args = coefficients for one or more pairs of atom types
</UL>
<P><B>Examples:</B>
@ -40,15 +40,15 @@ can be used for each, as in the 1st example above. I <= J is
required. LAMMPS sets the coefficients for the symmetric J,I
interaction to the same values.
</P>
<P>A wild-card asterik can be used in place of or in conjunction with the
<P>A wild-card asterisk can be used in place of or in conjunction with the
I,J arguments to set the coefficients for multiple pairs of atom
types. This takes the form "*" or "*n" or "n*" or "m*n". If N = the
number of atom types, then an asterik with no numeric values means all
types from 1 to N. A leading asterik means all types from 1 to n
(inclusive). A trailing asterik means all types from n to N
(inclusive). A middle asterik means all types from m to n
number of atom types, then an asterisk with no numeric values means all
types from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from n to N
(inclusive). A middle asterisk means all types from m to n
(inclusive). Note that only type pairs with I <= J are considered; if
asteriks imply type pairs where J < I, they are ignored.
asterisks imply type pairs where J < I, they are ignored.
</P>
<P>Note that a pair_coeff command can override a previous setting for the
same I,J pair. For example, these commands set the coeffs for all I,J
@ -63,7 +63,7 @@ script, with the exception of the I,J type arguments. In each line of
the "Pair Coeffs" section of a data file, only a single type I is
specified, which sets the coefficients for type I interacting with
type I. This is because the section has exactly N lines, where N =
the number of atom types. For this reason, the wild-card asterik
the number of atom types. For this reason, the wild-card asterisk
should also not be used as part of the I argument. Thus in a data
file, the line corresponding to the 1st example above would be listed
as
@ -71,7 +71,7 @@ as
<PRE>2 1.0 1.0 2.5
</PRE>
<P>For many potentials, if coefficients for type pairs with I != J are
not set explicity by a pair_coeff command, the values are inferred
not set explicitly by a pair_coeff command, the values are inferred
from the I,I and J,J settings by mixing rules; see the
<A HREF = "pair_modify.html">pair_modify</A> command for a discussion. Details on
this option as it pertains to individual potentials are described on
@ -90,11 +90,11 @@ the pair_style command, and coefficients specified by the associated
</UL>
<UL><LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AI-REBO potential
<LI><A HREF = "pair_buck.html">pair_style buck</A> - Buckingham potential
<LI><A HREF = "pair_buck.html">pair_style buck/coul/cut</A> - Buckinhham with cutoff Coulomb
<LI><A HREF = "pair_buck.html">pair_style buck/coul/cut</A> - Buckingham with cutoff Coulomb
<LI><A HREF = "pair_buck.html">pair_style buck/coul/long</A> - Buckingham with long-range Coulomb
<LI><A HREF = "pair_colloid.html">pair_style colloid</A> - integrated colloidal potential
<LI><A HREF = "pair_coul.html">pair_style coul/cut</A> - cutoff Coulombic potential
<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screeing
<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screening
<LI><A HREF = "pair_coul.html">pair_style coul/long</A> - long-range Coulombic potential
<LI><A HREF = "pair_dpd.html">pair_style dipole/cut</A> - point dipoles with cutoff
<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
@ -118,7 +118,7 @@ the pair_style command, and coefficients specified by the associated
<LI><A HREF = "pair_lj.html">pair_style lj/cut</A> - cutoff Lennard-Jones potential with no Coulomb
<LI><A HREF = "pair_lj.html">pair_style lj/cut/opt</A> - optimized version of cutoff LJ
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/cut</A> - LJ with cutoff Coulomb
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/debye</A> - LJ with Debye screeing added to Coulomb
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/debye</A> - LJ with Debye screening added to Coulomb
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/long</A> - LJ with long-range Coulomb
<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/long/tip4p</A> - LJ with long-range Coulomb for TIP4P water
<LI><A HREF = "pair_lj_expand.html">pair_style lj/expand</A> - Lennard-Jones for variable size particles

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@ -12,7 +12,7 @@ pair_coeff command :h3
pair_coeff I J args :pre
I,J = atom types (see asterik form below)
I,J = atom types (see asterisk form below)
args = coefficients for one or more pairs of atom types :ul
[Examples:]
@ -37,15 +37,15 @@ can be used for each, as in the 1st example above. I <= J is
required. LAMMPS sets the coefficients for the symmetric J,I
interaction to the same values.
A wild-card asterik can be used in place of or in conjunction with the
A wild-card asterisk can be used in place of or in conjunction with the
I,J arguments to set the coefficients for multiple pairs of atom
types. This takes the form "*" or "*n" or "n*" or "m*n". If N = the
number of atom types, then an asterik with no numeric values means all
types from 1 to N. A leading asterik means all types from 1 to n
(inclusive). A trailing asterik means all types from n to N
(inclusive). A middle asterik means all types from m to n
number of atom types, then an asterisk with no numeric values means all
types from 1 to N. A leading asterisk means all types from 1 to n
(inclusive). A trailing asterisk means all types from n to N
(inclusive). A middle asterisk means all types from m to n
(inclusive). Note that only type pairs with I <= J are considered; if
asteriks imply type pairs where J < I, they are ignored.
asterisks imply type pairs where J < I, they are ignored.
Note that a pair_coeff command can override a previous setting for the
same I,J pair. For example, these commands set the coeffs for all I,J
@ -60,7 +60,7 @@ script, with the exception of the I,J type arguments. In each line of
the "Pair Coeffs" section of a data file, only a single type I is
specified, which sets the coefficients for type I interacting with
type I. This is because the section has exactly N lines, where N =
the number of atom types. For this reason, the wild-card asterik
the number of atom types. For this reason, the wild-card asterisk
should also not be used as part of the I argument. Thus in a data
file, the line corresponding to the 1st example above would be listed
as
@ -68,7 +68,7 @@ as
2 1.0 1.0 2.5 :pre
For many potentials, if coefficients for type pairs with I != J are
not set explicity by a pair_coeff command, the values are inferred
not set explicitly by a pair_coeff command, the values are inferred
from the I,I and J,J settings by mixing rules; see the
"pair_modify"_pair_modify.html command for a discussion. Details on
this option as it pertains to individual potentials are described on
@ -86,11 +86,11 @@ the pair_style command, and coefficients specified by the associated
"pair_style airebo"_pair_airebo.html - AI-REBO potential
"pair_style buck"_pair_buck.html - Buckingham potential
"pair_style buck/coul/cut"_pair_buck.html - Buckinhham with cutoff Coulomb
"pair_style buck/coul/cut"_pair_buck.html - Buckingham with cutoff Coulomb
"pair_style buck/coul/long"_pair_buck.html - Buckingham with long-range Coulomb
"pair_style colloid"_pair_colloid.html - integrated colloidal potential
"pair_style coul/cut"_pair_coul.html - cutoff Coulombic potential
"pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screeing
"pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
"pair_style coul/long"_pair_coul.html - long-range Coulombic potential
"pair_style dipole/cut"_pair_dpd.html - point dipoles with cutoff
"pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
@ -114,7 +114,7 @@ the pair_style command, and coefficients specified by the associated
"pair_style lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb
"pair_style lj/cut/opt"_pair_lj.html - optimized version of cutoff LJ
"pair_style lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb
"pair_style lj/cut/coul/debye"_pair_lj.html - LJ with Debye screeing added to Coulomb
"pair_style lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb
"pair_style lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulomb
"pair_style lj/cut/coul/long/tip4p"_pair_lj.html - LJ with long-range Coulomb for TIP4P water
"pair_style lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles

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@ -26,7 +26,7 @@ pair_coeff 2 3 1.0 1.0 2.5 4.0
</PRE>
<P><B>Description:</B>
</P>
<P>Style <I>dipole/cut</I> computes interactions bewteen pairs of particles
<P>Style <I>dipole/cut</I> computes interactions between pairs of particles
that each have a charge and/or a point dipole moment. In addition to
the usual Lennard-Jones interaction between the particles (Elj) the
charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)

View File

@ -23,7 +23,7 @@ pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
[Description:]
Style {dipole/cut} computes interactions bewteen pairs of particles
Style {dipole/cut} computes interactions between pairs of particles
that each have a charge and/or a point dipole moment. In addition to
the usual Lennard-Jones interaction between the particles (Elj) the
charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)

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@ -60,7 +60,7 @@ command so it does not need to be specified.
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
<P>Thsi pair style does not support mixing. Thus, coefficients for all
<P>This pair style does not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly.
</P>
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
@ -76,10 +76,10 @@ pressure.
<P>This pair style writes 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. Note
that the user-specifice random number seed is stored in the restart
that the user-specified random number seed is stored in the restart
file, so when a simulation is restarted, each processor will
re-initialize its random number generator the same way it did
intially. This means the random forces will be random, but will not
initially. This means the random forces will be random, but will not
be the same as they would have been if the original simulation had
continued past the restart time.
</P>

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@ -57,7 +57,7 @@ command so it does not need to be specified.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
Thsi pair style does not support mixing. Thus, coefficients for all
This pair style does not support mixing. Thus, coefficients for all
I,J pairs must be specified explicitly.
This pair style does not support the "pair_modify"_pair_modify.html
@ -73,10 +73,10 @@ pressure.
This pair style writes 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. Note
that the user-specifice random number seed is stored in the restart
that the user-specified random number seed is stored in the restart
file, so when a simulation is restarted, each processor will
re-initialize its random number generator the same way it did
intially. This means the random forces will be random, but will not
initially. This means the random forces will be random, but will not
be the same as they would have been if the original simulation had
continued past the restart time.

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@ -108,12 +108,12 @@ atom types, you have 3 choices. You can assign the type pair to some
sub-style and use the <A HREF = "neigh_modify">neigh_modify exclude type</A>
command. You can assign it to some sub-style and set the coefficients
so that there is effectively no interaction (e.g. epsilon = 0.0 in a
LJ potential). Or, for <I>hybrid</I> and <I>hybrid/overlay</I> simluations, you
LJ potential). Or, for <I>hybrid</I> and <I>hybrid/overlay</I> simulations, you
can use this form of the pair_coeff command:
</P>
<PRE>pair_coeff 2 3 none
</PRE>
<P>If an assignment to <I>none</I> is made in a simluation with the
<P>If an assignment to <I>none</I> is made in a simulation with the
<I>hybrid/overlay</I> pair style, it wipes out all previous assignments of
that atom type pair to sub-styles.
</P>
@ -158,7 +158,7 @@ their sub-styles do.
</P>
<P><B>Restrictions:</B>
</P>
<P>When using a long-range Coulomic solver (via the
<P>When using a long-range Coulombic solver (via the
<A HREF = "kspace_style">kspace_style</A> command) with a hybrid pair_style, one or
more sub-styles will be of the "long" variety, e.g. <I>lj/cut/coul/long</I>
or <I>buck/coul/long</I>. You must insure that the short-range Coulombic

View File

@ -104,12 +104,12 @@ atom types, you have 3 choices. You can assign the type pair to some
sub-style and use the "neigh_modify exclude type"_neigh_modify
command. You can assign it to some sub-style and set the coefficients
so that there is effectively no interaction (e.g. epsilon = 0.0 in a
LJ potential). Or, for {hybrid} and {hybrid/overlay} simluations, you
LJ potential). Or, for {hybrid} and {hybrid/overlay} simulations, you
can use this form of the pair_coeff command:
pair_coeff 2 3 none :pre
If an assignment to {none} is made in a simluation with the
If an assignment to {none} is made in a simulation with the
{hybrid/overlay} pair style, it wipes out all previous assignments of
that atom type pair to sub-styles.
@ -154,7 +154,7 @@ their sub-styles do.
[Restrictions:]
When using a long-range Coulomic solver (via the
When using a long-range Coulombic solver (via the
"kspace_style"_kspace_style command) with a hybrid pair_style, one or
more sub-styles will be of the "long" variety, e.g. {lj/cut/coul/long}
or {buck/coul/long}. You must insure that the short-range Coulombic

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@ -124,7 +124,7 @@ temperature using a compute that is defined as follows:
<PRE>compute velocity_temp group-ID temp
</PRE>
<P>where group-ID is the same ID used in the velocity command. i.e. the
group of aotms whose velocity is being altered. This compute is
group of atoms whose velocity is being altered. This compute is
deleted when the velocity command is finished. See the <A HREF = "compute_temp.html">compute
temp</A> command for details. If the computed
temperature should have degrees-of-freedom removed due to fix

View File

@ -116,7 +116,7 @@ temperature using a compute that is defined as follows:
compute velocity_temp group-ID temp :pre
where group-ID is the same ID used in the velocity command. i.e. the
group of aotms whose velocity is being altered. This compute is
group of atoms whose velocity is being altered. This compute is
deleted when the velocity command is finished. See the "compute
temp"_compute_temp.html command for details. If the computed
temperature should have degrees-of-freedom removed due to fix