git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1543 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -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>Computes can be deleted with the <A HREF = "uncompute.html">uncompute</A> command.
|
||||||
</P>
|
</P>
|
||||||
<P>Code for new computes can be added to LAMMPS (see <A HREF = "Section_modify.html">this
|
<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
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||||||
calculations accessed in the various ways described above.
|
calculations accessed in the various ways described above.
|
||||||
</P>
|
</P>
|
||||||
<P>Each compute style has its own doc page which describes its arguments
|
<P>Each compute style has its own doc page which describes its arguments
|
||||||
|
|||||||
@ -99,7 +99,7 @@ via the "compute_modify"_compute_modify.html command.
|
|||||||
Computes can be deleted with the "uncompute"_uncompute.html command.
|
Computes can be deleted with the "uncompute"_uncompute.html command.
|
||||||
|
|
||||||
Code for new computes can be added to LAMMPS (see "this
|
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.
|
calculations accessed in the various ways described above.
|
||||||
|
|
||||||
Each compute style has its own doc page which describes its arguments
|
Each compute style has its own doc page which describes its arguments
|
||||||
|
|||||||
@ -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
|
ave/atom</A> command. See <A HREF = "Section_howto.html#4_15">this
|
||||||
section</A> for an overview.
|
section</A> for an overview.
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||||||
</P>
|
</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
|
potentials defined for the simulation. If no extra keywords are
|
||||||
listed, then the potential energy is the sum of pair, bond, angle,
|
listed, then the potential energy is the sum of pair, bond, angle,
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dihedral, and improper energy. If any extra keywords are listed, then
|
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
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|||||||
ave/atom"_fix_ave_atom.html command. See "this
|
ave/atom"_fix_ave_atom.html command. See "this
|
||||||
section"_Section_howto.html#4_15 for an overview.
|
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
|
potentials defined for the simulation. If no extra keywords are
|
||||||
listed, then the potential energy is the sum of pair, bond, angle,
|
listed, then the potential energy is the sum of pair, bond, angle,
|
||||||
dihedral, and improper energy. If any extra keywords are listed, then
|
dihedral, and improper energy. If any extra keywords are listed, then
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||||||
|
|||||||
@ -28,7 +28,7 @@ compute myTemp mobile temp/dipole
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|||||||
<P>Define a computation that calculates the temperature of a group of
|
<P>Define a computation that calculates the temperature of a group of
|
||||||
particles that include a point dipole. The computation is similar to
|
particles that include a point dipole. The computation is similar to
|
||||||
<A HREF = "compute_temp.html">compute_temp</A>, however, additional degrees of
|
<A HREF = "compute_temp.html">compute_temp</A>, however, additional degrees of
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||||||
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
|
particles. The associated kinetic energy includes a rotational term
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KE_rotational = 1/2 I w^2, where I is the moment of inertia and w is
|
KE_rotational = 1/2 I w^2, where I is the moment of inertia and w is
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||||||
the angular velocity.
|
the angular velocity.
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||||||
|
|||||||
@ -25,7 +25,7 @@ compute myTemp mobile temp/dipole :pre
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|||||||
Define a computation that calculates the temperature of a group of
|
Define a computation that calculates the temperature of a group of
|
||||||
particles that include a point dipole. The computation is similar to
|
particles that include a point dipole. The computation is similar to
|
||||||
"compute_temp"_compute_temp.html, however, additional degrees of
|
"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
|
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
|
KE_rotational = 1/2 I w^2, where I is the moment of inertia and w is
|
||||||
the angular velocity.
|
the angular velocity.
|
||||||
|
|||||||
@ -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
|
<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
|
are specific to aspherical particles defined with an atom style of
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||||||
<I>ellipsoid</I>. The first 4 are the components of the quaternion that
|
<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.
|
rotational torque on the particle.
|
||||||
</P>
|
</P>
|
||||||
<P>The <I>c_ID</I> and <I>c_ID[N]</I> keywords allow scalar or vector per-atom
|
<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
|
machines that do not have the appropriate native header files. This
|
||||||
option can be invoked at build time by adding -DLAMMPS_XDR to the
|
option can be invoked at build time by adding -DLAMMPS_XDR to the
|
||||||
CCFLAGS variable in the appropriate lo-level Makefile,
|
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
|
successfully on Cray XT3 and IBM BlueGene/L machines and should also
|
||||||
work on the Cray XT4, IBM BG/P, and Windows XP machines.
|
work on the Cray XT4, IBM BG/P, and Windows XP machines.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -238,7 +238,7 @@ the atom's dipole.
|
|||||||
The {quatw}, {quati}, {quatj}, {quatk}, {tqx}, {tqy}, {tqz} keywords
|
The {quatw}, {quati}, {quatj}, {quatk}, {tqx}, {tqy}, {tqz} keywords
|
||||||
are specific to aspherical particles defined with an atom style of
|
are specific to aspherical particles defined with an atom style of
|
||||||
{ellipsoid}. The first 4 are the components of the quaternion that
|
{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.
|
rotational torque on the particle.
|
||||||
|
|
||||||
The {c_ID} and {c_ID\[N\]} keywords allow scalar or vector per-atom
|
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
|
machines that do not have the appropriate native header files. This
|
||||||
option can be invoked at build time by adding -DLAMMPS_XDR to the
|
option can be invoked at build time by adding -DLAMMPS_XDR to the
|
||||||
CCFLAGS variable in the appropriate lo-level Makefile,
|
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
|
successfully on Cray XT3 and IBM BlueGene/L machines and should also
|
||||||
work on the Cray XT4, IBM BG/P, and Windows XP machines.
|
work on the Cray XT4, IBM BG/P, and Windows XP machines.
|
||||||
|
|
||||||
|
|||||||
@ -65,7 +65,7 @@ variable, then see the <A HREF = "fix_ave_time.html">fix ave/time</A> command.
|
|||||||
</P>
|
</P>
|
||||||
<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
|
<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
|
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
|
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
|
ones that can be used with this fix since all other styles of variable
|
||||||
produce global quantities.
|
produce global quantities.
|
||||||
@ -76,13 +76,13 @@ produce global quantities.
|
|||||||
timesteps the values will be generated in order to contribute to the
|
timesteps the values will be generated in order to contribute to the
|
||||||
average. The final averaged quantities are generated every <I>Nfreq</I>
|
average. The final averaged quantities are generated every <I>Nfreq</I>
|
||||||
timesteps. The average is over <I>Nrepeat</I> quantities, computed in the
|
timesteps. The average is over <I>Nrepeat</I> quantities, computed in the
|
||||||
preceeding portion of the simulation every <I>Nevery</I> timesteps.
|
preceding portion of the simulation every <I>Nevery</I> timesteps. <I>Nfreq</I>
|
||||||
<I>Nfreq</I> must be a multiple of <I>Nevery</I> and <I>Nevery</I> must be non-zero
|
must be a multiple of <I>Nevery</I> and <I>Nevery</I> must be non-zero even if
|
||||||
even if <I>Nrepeat</I> is 1.
|
<I>Nrepeat</I> is 1.
|
||||||
</P>
|
</P>
|
||||||
<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
|
<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
|
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.
|
timestep 200, etc.
|
||||||
</P>
|
</P>
|
||||||
<HR>
|
<HR>
|
||||||
|
|||||||
@ -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
|
"Computes"_compute.html that produce per-atom quantities are those
|
||||||
which have the word {atom} in their style name. See the doc pages for
|
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
|
quantities. "Variables"_variable.html of style {atom} are the only
|
||||||
ones that can be used with this fix since all other styles of variable
|
ones that can be used with this fix since all other styles of variable
|
||||||
produce global quantities.
|
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
|
timesteps the values will be generated in order to contribute to the
|
||||||
average. The final averaged quantities are generated every {Nfreq}
|
average. The final averaged quantities are generated every {Nfreq}
|
||||||
timesteps. The average is over {Nrepeat} quantities, computed in the
|
timesteps. The average is over {Nrepeat} quantities, computed in the
|
||||||
preceeding portion of the simulation every {Nevery} timesteps.
|
preceding portion of the simulation every {Nevery} timesteps. {Nfreq}
|
||||||
{Nfreq} must be a multiple of {Nevery} and {Nevery} must be non-zero
|
must be a multiple of {Nevery} and {Nevery} must be non-zero even if
|
||||||
even if {Nrepeat} is 1.
|
{Nrepeat} is 1.
|
||||||
|
|
||||||
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
|
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
|
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.
|
timestep 200, etc.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|||||||
@ -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
|
<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
|
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
|
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>
|
||||||
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -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
|
"fix rigid"_fix_rigid.html command for details. Thus, to compute the
|
||||||
MSD of rigid bodies as they cross periodic boundaries, you will need
|
MSD of rigid bodies as they cross periodic boundaries, you will need
|
||||||
to post-process a "dump file"_dump.html containing coordinates of the
|
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:]
|
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||||
|
|
||||||
|
|||||||
@ -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
|
This means you can change the attributes of this fix's temperature
|
||||||
(e.g. its degrees-of-freedom) via the
|
(e.g. its degrees-of-freedom) via the
|
||||||
<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
|
<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.
|
custom</A> command using the appropriate compute-ID.
|
||||||
It also means that changing attributes of <I>thermo_temp</I> will have no
|
It also means that changing attributes of <I>thermo_temp</I> will have no
|
||||||
effect on this fix.
|
effect on this fix.
|
||||||
|
|||||||
@ -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
|
This means you can change the attributes of this fix's temperature
|
||||||
(e.g. its degrees-of-freedom) via the
|
(e.g. its degrees-of-freedom) via the
|
||||||
"compute_modify"_compute_modify.html command or print this temperature
|
"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.
|
custom"_thermo_style.html command using the appropriate compute-ID.
|
||||||
It also means that changing attributes of {thermo_temp} will have no
|
It also means that changing attributes of {thermo_temp} will have no
|
||||||
effect on this fix.
|
effect on this fix.
|
||||||
|
|||||||
@ -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).
|
atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin).
|
||||||
</P>
|
</P>
|
||||||
<P>Each body must have a non-degenerate inertia tensor, which means if
|
<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.
|
bodies can be defined via several options.
|
||||||
</P>
|
</P>
|
||||||
<P>For option <I>group</I>, each of the listed groups is treated as a rigid
|
<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.
|
multiple poems fixes to be defined, but it is more expensive.
|
||||||
</P>
|
</P>
|
||||||
<P>The degrees-of-freedom removed by coupled rigid bodies are accounted
|
<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
|
body contribution to the pressure virial is also accounted for. The
|
||||||
latter is only correct if forces within the bodies have been turned
|
latter is only correct if forces within the bodies have been turned
|
||||||
off, and there is only a single fix poems defined.
|
off, and there is only a single fix poems defined.
|
||||||
|
|||||||
@ -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).
|
atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin).
|
||||||
|
|
||||||
Each body must have a non-degenerate inertia tensor, which means if
|
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.
|
bodies can be defined via several options.
|
||||||
|
|
||||||
For option {group}, each of the listed groups is treated as a rigid
|
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.
|
multiple poems fixes to be defined, but it is more expensive.
|
||||||
|
|
||||||
The degrees-of-freedom removed by coupled rigid bodies are accounted
|
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
|
body contribution to the pressure virial is also accounted for. The
|
||||||
latter is only correct if forces within the bodies have been turned
|
latter is only correct if forces within the bodies have been turned
|
||||||
off, and there is only a single fix poems defined.
|
off, and there is only a single fix poems defined.
|
||||||
|
|||||||
@ -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
|
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
|
also be specified as NULL, which means exclude that dimension from
|
||||||
this operation. Or it can be specified as INIT which means to
|
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 run.
|
||||||
</P>
|
</P>
|
||||||
<P>The center-of-mass (COM) is computed for the group specified by the
|
<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
|
<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
|
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
|
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
|
<A HREF = "displace_atoms.html">displace_atoms</A> command, which can be used to
|
||||||
move atoms a large distance.
|
move atoms a large distance.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -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
|
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
|
also be specified as NULL, which means exclude that dimension from
|
||||||
this operation. Or it can be specified as INIT which means to
|
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 run.
|
||||||
|
|
||||||
The center-of-mass (COM) is computed for the group specified by the
|
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
|
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
|
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
|
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
|
"displace_atoms"_displace_atoms.html command, which can be used to
|
||||||
move atoms a large distance.
|
move atoms a large distance.
|
||||||
|
|
||||||
|
|||||||
@ -56,7 +56,7 @@ pair_coeff 1 1 100.0 2.0 150.0 3.5
|
|||||||
</P>
|
</P>
|
||||||
<P>The <I>lj/charmm</I> styles compute LJ and Coulombic interactions with an
|
<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
|
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.
|
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
|
See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
|
||||||
field.
|
field.
|
||||||
|
|||||||
@ -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
|
The {lj/charmm} styles compute LJ and Coulombic interactions with an
|
||||||
additional switching function S(r) that ramps the energy and force
|
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.
|
used potential in the "CHARMM"_http://www.scripps.edu/brooks MD code.
|
||||||
See "(MacKerell)"_#MacKerell for a description of the CHARMM force
|
See "(MacKerell)"_#MacKerell for a description of the CHARMM force
|
||||||
field.
|
field.
|
||||||
|
|||||||
@ -15,7 +15,7 @@
|
|||||||
</P>
|
</P>
|
||||||
<PRE>pair_coeff I J args
|
<PRE>pair_coeff I J args
|
||||||
</PRE>
|
</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
|
<LI>args = coefficients for one or more pairs of atom types
|
||||||
</UL>
|
</UL>
|
||||||
<P><B>Examples:</B>
|
<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
|
required. LAMMPS sets the coefficients for the symmetric J,I
|
||||||
interaction to the same values.
|
interaction to the same values.
|
||||||
</P>
|
</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
|
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
|
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
|
number of atom types, then an asterisk with no numeric values means all
|
||||||
types from 1 to N. A leading asterik means all types from 1 to n
|
types from 1 to N. A leading asterisk means all types from 1 to n
|
||||||
(inclusive). A trailing asterik means all types from n to N
|
(inclusive). A trailing asterisk means all types from n to N
|
||||||
(inclusive). A middle asterik means all types from m 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
|
(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>
|
||||||
<P>Note that a pair_coeff command can override a previous setting for the
|
<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
|
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
|
the "Pair Coeffs" section of a data file, only a single type I is
|
||||||
specified, which sets the coefficients for type I interacting with
|
specified, which sets the coefficients for type I interacting with
|
||||||
type I. This is because the section has exactly N lines, where N =
|
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
|
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
|
file, the line corresponding to the 1st example above would be listed
|
||||||
as
|
as
|
||||||
@ -71,7 +71,7 @@ as
|
|||||||
<PRE>2 1.0 1.0 2.5
|
<PRE>2 1.0 1.0 2.5
|
||||||
</PRE>
|
</PRE>
|
||||||
<P>For many potentials, if coefficients for type pairs with I != J are
|
<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
|
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
|
<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
|
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>
|
||||||
<UL><LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AI-REBO potential
|
<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</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_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_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/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_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 dipole/cut</A> - point dipoles with cutoff
|
||||||
<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
|
<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</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/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/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</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.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
|
<LI><A HREF = "pair_lj_expand.html">pair_style lj/expand</A> - Lennard-Jones for variable size particles
|
||||||
|
|||||||
@ -12,7 +12,7 @@ pair_coeff command :h3
|
|||||||
|
|
||||||
pair_coeff I J args :pre
|
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
|
args = coefficients for one or more pairs of atom types :ul
|
||||||
|
|
||||||
[Examples:]
|
[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
|
required. LAMMPS sets the coefficients for the symmetric J,I
|
||||||
interaction to the same values.
|
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
|
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
|
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
|
number of atom types, then an asterisk with no numeric values means all
|
||||||
types from 1 to N. A leading asterik means all types from 1 to n
|
types from 1 to N. A leading asterisk means all types from 1 to n
|
||||||
(inclusive). A trailing asterik means all types from n to N
|
(inclusive). A trailing asterisk means all types from n to N
|
||||||
(inclusive). A middle asterik means all types from m 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
|
(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
|
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
|
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
|
the "Pair Coeffs" section of a data file, only a single type I is
|
||||||
specified, which sets the coefficients for type I interacting with
|
specified, which sets the coefficients for type I interacting with
|
||||||
type I. This is because the section has exactly N lines, where N =
|
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
|
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
|
file, the line corresponding to the 1st example above would be listed
|
||||||
as
|
as
|
||||||
@ -68,7 +68,7 @@ as
|
|||||||
2 1.0 1.0 2.5 :pre
|
2 1.0 1.0 2.5 :pre
|
||||||
|
|
||||||
For many potentials, if coefficients for type pairs with I != J are
|
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
|
from the I,I and J,J settings by mixing rules; see the
|
||||||
"pair_modify"_pair_modify.html command for a discussion. Details on
|
"pair_modify"_pair_modify.html command for a discussion. Details on
|
||||||
this option as it pertains to individual potentials are described 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 airebo"_pair_airebo.html - AI-REBO potential
|
||||||
"pair_style buck"_pair_buck.html - Buckingham 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 buck/coul/long"_pair_buck.html - Buckingham with long-range Coulomb
|
||||||
"pair_style colloid"_pair_colloid.html - integrated colloidal potential
|
"pair_style colloid"_pair_colloid.html - integrated colloidal potential
|
||||||
"pair_style coul/cut"_pair_coul.html - cutoff Coulombic 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 coul/long"_pair_coul.html - long-range Coulombic potential
|
||||||
"pair_style dipole/cut"_pair_dpd.html - point dipoles with cutoff
|
"pair_style dipole/cut"_pair_dpd.html - point dipoles with cutoff
|
||||||
"pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
|
"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"_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/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/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"_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/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
|
"pair_style lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles
|
||||||
|
|||||||
@ -26,7 +26,7 @@ pair_coeff 2 3 1.0 1.0 2.5 4.0
|
|||||||
</PRE>
|
</PRE>
|
||||||
<P><B>Description:</B>
|
<P><B>Description:</B>
|
||||||
</P>
|
</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
|
that each have a charge and/or a point dipole moment. In addition to
|
||||||
the usual Lennard-Jones interaction between the particles (Elj) the
|
the usual Lennard-Jones interaction between the particles (Elj) the
|
||||||
charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
|
charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
|
||||||
|
|||||||
@ -23,7 +23,7 @@ pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
|
|||||||
|
|
||||||
[Description:]
|
[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
|
that each have a charge and/or a point dipole moment. In addition to
|
||||||
the usual Lennard-Jones interaction between the particles (Elj) the
|
the usual Lennard-Jones interaction between the particles (Elj) the
|
||||||
charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
|
charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
|
||||||
|
|||||||
@ -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><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
|
||||||
</P>
|
</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.
|
I,J pairs must be specified explicitly.
|
||||||
</P>
|
</P>
|
||||||
<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
|
<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
|
<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
|
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
|
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
|
file, so when a simulation is restarted, each processor will
|
||||||
re-initialize its random number generator the same way it did
|
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
|
be the same as they would have been if the original simulation had
|
||||||
continued past the restart time.
|
continued past the restart time.
|
||||||
</P>
|
</P>
|
||||||
|
|||||||
@ -57,7 +57,7 @@ command so it does not need to be specified.
|
|||||||
|
|
||||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
[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.
|
I,J pairs must be specified explicitly.
|
||||||
|
|
||||||
This pair style does not support the "pair_modify"_pair_modify.html
|
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
|
This pair style writes its information to "binary restart
|
||||||
files"_restart.html, so pair_style and pair_coeff commands do not need
|
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
|
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
|
file, so when a simulation is restarted, each processor will
|
||||||
re-initialize its random number generator the same way it did
|
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
|
be the same as they would have been if the original simulation had
|
||||||
continued past the restart time.
|
continued past the restart time.
|
||||||
|
|
||||||
|
|||||||
@ -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>
|
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
|
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
|
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:
|
can use this form of the pair_coeff command:
|
||||||
</P>
|
</P>
|
||||||
<PRE>pair_coeff 2 3 none
|
<PRE>pair_coeff 2 3 none
|
||||||
</PRE>
|
</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
|
<I>hybrid/overlay</I> pair style, it wipes out all previous assignments of
|
||||||
that atom type pair to sub-styles.
|
that atom type pair to sub-styles.
|
||||||
</P>
|
</P>
|
||||||
@ -158,7 +158,7 @@ their sub-styles do.
|
|||||||
</P>
|
</P>
|
||||||
<P><B>Restrictions:</B>
|
<P><B>Restrictions:</B>
|
||||||
</P>
|
</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
|
<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>
|
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
|
or <I>buck/coul/long</I>. You must insure that the short-range Coulombic
|
||||||
|
|||||||
@ -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
|
sub-style and use the "neigh_modify exclude type"_neigh_modify
|
||||||
command. You can assign it to some sub-style and set the coefficients
|
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
|
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:
|
can use this form of the pair_coeff command:
|
||||||
|
|
||||||
pair_coeff 2 3 none :pre
|
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
|
{hybrid/overlay} pair style, it wipes out all previous assignments of
|
||||||
that atom type pair to sub-styles.
|
that atom type pair to sub-styles.
|
||||||
|
|
||||||
@ -154,7 +154,7 @@ their sub-styles do.
|
|||||||
|
|
||||||
[Restrictions:]
|
[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
|
"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}
|
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
|
or {buck/coul/long}. You must insure that the short-range Coulombic
|
||||||
|
|||||||
@ -124,7 +124,7 @@ temperature using a compute that is defined as follows:
|
|||||||
<PRE>compute velocity_temp group-ID temp
|
<PRE>compute velocity_temp group-ID temp
|
||||||
</PRE>
|
</PRE>
|
||||||
<P>where group-ID is the same ID used in the velocity command. i.e. the
|
<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
|
deleted when the velocity command is finished. See the <A HREF = "compute_temp.html">compute
|
||||||
temp</A> command for details. If the computed
|
temp</A> command for details. If the computed
|
||||||
temperature should have degrees-of-freedom removed due to fix
|
temperature should have degrees-of-freedom removed due to fix
|
||||||
|
|||||||
@ -116,7 +116,7 @@ temperature using a compute that is defined as follows:
|
|||||||
compute velocity_temp group-ID temp :pre
|
compute velocity_temp group-ID temp :pre
|
||||||
|
|
||||||
where group-ID is the same ID used in the velocity command. i.e. the
|
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
|
deleted when the velocity command is finished. See the "compute
|
||||||
temp"_compute_temp.html command for details. If the computed
|
temp"_compute_temp.html command for details. If the computed
|
||||||
temperature should have degrees-of-freedom removed due to fix
|
temperature should have degrees-of-freedom removed due to fix
|
||||||
|
|||||||
Reference in New Issue
Block a user