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@ -95,12 +95,12 @@ is specified as <I>hi</I>.
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</P>
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<P>If the <I>vel</I> keyword is specified, the center (or axis or position) of
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the spherical (or cylindrical or planar) indenter will move during the
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simulation, based on its initial position (x,y,z) and the specified
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(vx,vy,vz). Note that if you do multiple runs, the initial position
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of the indenter (x,y,z) does not change, so it will continue to move
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at the specified velocity. For periodic systems and spherical or
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cylindrical indenters, the new position of the center or axis is
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wrapped back into the periodic box as needed.
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simulation, based on its initial position (x,y,z), the specified
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(vx,vy,vz), and the time elapsed since the beginning of the
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simulation. For periodic systems and spherical or cylindrical
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indenters, the new position of the center or axis is wrapped back into
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the periodic box as needed. See the note below about making the
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indenter move continuously across multiple runs.
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</P>
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<P>If the <I>rstart</I> keyword is specified, then the radius of the indenter
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is a time-dependent quantity. This only applies to spherical or
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@ -108,6 +108,8 @@ cylindrical indenters. R0 is the value assigned at the start of the
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run; R is the value at the end. At intermediate times, the radius is
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linearly interpolated between these two values. This option can be
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used, for example, to grow/shrink a void within the simulation box.
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See the note below about making the radius change continuously across
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multiple runs.
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</P>
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<P>If the <I>side</I> keyword is specified as <I>out</I>, which is the default,
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then particles outside the indenter are pushded away from its outer
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@ -148,7 +150,9 @@ number of atoms in the simulation.
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<P>This fix can adjust the indenter position and radius over multiple
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runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
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command. See the <A HREF = "run.html">run</A> command for details of how to do
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this.
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this. If you do not do this, the indenter position and readius will
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be reset to their specified initial values at the beginning of each
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run.
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</P>
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<P>The forces due to this fix are imposed during an energy minimization,
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invoked by the <A HREF = "minimize.html">minimize</A> command. The <I>rstart</I> keyword
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@ -86,12 +86,12 @@ is specified as {hi}.
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If the {vel} keyword is specified, the center (or axis or position) of
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the spherical (or cylindrical or planar) indenter will move during the
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simulation, based on its initial position (x,y,z) and the specified
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(vx,vy,vz). Note that if you do multiple runs, the initial position
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of the indenter (x,y,z) does not change, so it will continue to move
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at the specified velocity. For periodic systems and spherical or
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cylindrical indenters, the new position of the center or axis is
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wrapped back into the periodic box as needed.
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simulation, based on its initial position (x,y,z), the specified
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(vx,vy,vz), and the time elapsed since the beginning of the
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simulation. For periodic systems and spherical or cylindrical
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indenters, the new position of the center or axis is wrapped back into
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the periodic box as needed. See the note below about making the
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indenter move continuously across multiple runs.
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If the {rstart} keyword is specified, then the radius of the indenter
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is a time-dependent quantity. This only applies to spherical or
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@ -99,6 +99,8 @@ cylindrical indenters. R0 is the value assigned at the start of the
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run; R is the value at the end. At intermediate times, the radius is
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linearly interpolated between these two values. This option can be
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used, for example, to grow/shrink a void within the simulation box.
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See the note below about making the radius change continuously across
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multiple runs.
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If the {side} keyword is specified as {out}, which is the default,
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then particles outside the indenter are pushded away from its outer
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@ -139,7 +141,9 @@ number of atoms in the simulation.
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This fix can adjust the indenter position and radius over multiple
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runs, using the {start} and {stop} keywords of the "run"_run.html
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command. See the "run"_run.html command for details of how to do
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this.
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this. If you do not do this, the indenter position and readius will
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be reset to their specified initial values at the beginning of each
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run.
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The forces due to this fix are imposed during an energy minimization,
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invoked by the "minimize"_minimize.html command. The {rstart} keyword
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@ -62,12 +62,12 @@ wall/lj126</A> command.
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interaction is 0.0 at the cutoff distance.
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</P>
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<P>If the <I>vel</I> keyword is specified, the position of wall will move
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during the simulation, based on its initial position (coord) and the
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specified velocity (vel). <I>Xlo</I> or <I>xhi</I> walls move in the x
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direction with whatever sign you give the <I>v</I> argument. Ditto for <I>y</I>
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and <I>z</I> walls. Note that if you do multiple runs, the initial
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position of the wall does not change, so it will continue to move at
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the specified velocity.
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during the simulation, based on its initial position (coord), the
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specified velocity (vel), and the time elapsed since the beginning of
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the simulation. <I>Xlo</I> or <I>xhi</I> walls move in the x direction with
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whatever sign you give the <I>v</I> argument. Ditto for <I>y</I> and <I>z</I> walls.
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See the note below about making the wall move continuously across
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multiple runs.
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</P>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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</P>
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@ -85,8 +85,10 @@ commands</A>. The scalar and vector values
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calculated by this fix are "extensive", meaning they scale with the
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number of atoms in the simulation.
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</P>
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<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
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the <A HREF = "run.html">run</A> command.
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<P>This fix can change the position of the wall, due to the <I>vel</I>
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keyword, continuously over multiple runs, using the <I>start</I> and <I>stop</I>
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keywords of the <A HREF = "run.html">run</A> command. If you do not do this, the
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wall position will be reset to <I>coord</I> at the beginning of each run.
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</P>
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<P>The forces due to this fix are imposed during an energy minimization,
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invoked by the <A HREF = "minimize.html">minimize</A> command.
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@ -49,12 +49,12 @@ The wall potential is shifted so that the energy of a wall-particle
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interaction is 0.0 at the cutoff distance.
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If the {vel} keyword is specified, the position of wall will move
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during the simulation, based on its initial position (coord) and the
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specified velocity (vel). {Xlo} or {xhi} walls move in the x
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direction with whatever sign you give the {v} argument. Ditto for {y}
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and {z} walls. Note that if you do multiple runs, the initial
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position of the wall does not change, so it will continue to move at
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the specified velocity.
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during the simulation, based on its initial position (coord), the
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specified velocity (vel), and the time elapsed since the beginning of
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the simulation. {Xlo} or {xhi} walls move in the x direction with
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whatever sign you give the {v} argument. Ditto for {y} and {z} walls.
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See the note below about making the wall move continuously across
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multiple runs.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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@ -72,8 +72,10 @@ commands"_Section_howto.html#4_15. The scalar and vector values
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calculated by this fix are "extensive", meaning they scale with the
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number of atoms in the simulation.
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No parameter of this fix can be used with the {start/stop} keywords of
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the "run"_run.html command.
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This fix can change the position of the wall, due to the {vel}
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keyword, continuously over multiple runs, using the {start} and {stop}
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keywords of the "run"_run.html command. If you do not do this, the
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wall position will be reset to {coord} at the beginning of each run.
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The forces due to this fix are imposed during an energy minimization,
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invoked by the "minimize"_minimize.html command.
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