forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13617 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -36,7 +36,7 @@ pair_coeff 1 1 dpd 60.0 4.5 1.0
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pair_coeff 1 2 none
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pair_coeff 2 2 srp 100.0 0.8
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</PRE>
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<PRE>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 min exclude yes
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<PRE>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes
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pair_coeff 1 1 dpd 60.0 50 1.0
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pair_coeff 1 2 none
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pair_coeff 2 2 srp 40.0
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@ -62,7 +62,9 @@ bond-pairwise potential, such that the force on bond <I>i</I> due to bond
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<CENTER><IMG SRC = "Eqs/pair_srp1.jpg">
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</CENTER>
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<P>where <I>r</I> and <I>rij</I> are the distance and unit vector between the two
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bonds. The <I>mid</I> option computes <I>r</I> and <I>rij</I> from the midpoint
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bonds. The bondtype can also be specified as an asterisk (*) and then
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this interaction applied to all bonds.
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The <I>mid</I> option computes <I>r</I> and <I>rij</I> from the midpoint
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distance between bonds. The <I>min</I> option computes <I>r</I> and <I>rij</I> from
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the minimum distance between bonds. The force acting on a bond is
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mapped onto the two bond atoms according to the lever rule,
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@ -27,7 +27,7 @@ pair_coeff 1 1 dpd 60.0 4.5 1.0
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pair_coeff 1 2 none
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pair_coeff 2 2 srp 100.0 0.8 :pre
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pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 min exclude yes
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pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes
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pair_coeff 1 1 dpd 60.0 50 1.0
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pair_coeff 1 2 none
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pair_coeff 2 2 srp 40.0 :pre
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@ -53,7 +53,9 @@ bond-pairwise potential, such that the force on bond {i} due to bond
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:c,image(Eqs/pair_srp1.jpg)
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where {r} and {rij} are the distance and unit vector between the two
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bonds. The {mid} option computes {r} and {rij} from the midpoint
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bonds. The bondtype can also be specified as an asterisk (*) and then
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this interaction applied to all bonds.
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The {mid} option computes {r} and {rij} from the midpoint
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distance between bonds. The {min} option computes {r} and {rij} from
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the minimum distance between bonds. The force acting on a bond is
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mapped onto the two bond atoms according to the lever rule,
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@ -195,7 +195,7 @@ topology of the system). If new bonds are created (or molecules added
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containing atoms with more special neighbors), the size of this list
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needs to grow. Note that adding a single bond always adds a new 1st
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neighbor but may also induce *many* new 2nd and 3rd neighbors,
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depending on the molecular topology of your syste. Using the <I>extra</I>
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depending on the molecular topology of your system. Using the <I>extra</I>
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keyword leaves empty space in the list for this N additional 1st, 2nd,
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or 3rd neighbors to be added. If you do not do this, you may get an
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error when bonds (or molecules) are added.
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@ -189,7 +189,7 @@ topology of the system). If new bonds are created (or molecules added
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containing atoms with more special neighbors), the size of this list
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needs to grow. Note that adding a single bond always adds a new 1st
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neighbor but may also induce *many* new 2nd and 3rd neighbors,
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depending on the molecular topology of your syste. Using the {extra}
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depending on the molecular topology of your system. Using the {extra}
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keyword leaves empty space in the list for this N additional 1st, 2nd,
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or 3rd neighbors to be added. If you do not do this, you may get an
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error when bonds (or molecules) are added.
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@ -123,13 +123,13 @@ per-atom values from a file rather than from a formula. Variables can
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be hooked to Python functions using code you provide, so that the
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variable gets its value from the evaluation of the Python code.
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</P>
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<P>IMPORTANT NOTE: As discussed in <A HREF = "Section_commands.html#cmd_2">Section
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3.2</A> of the manual, an input script can
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use "immediate" variables, specified as $(formula) with parenthesis,
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where the formula has the same syntax as equal-style variables
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described on this page. This is a way to evaluate a formula
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immediately without using the variable command to define a named
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variable.
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<P>IMPORTANT NOTE: As discussed in <A HREF = "Section_commands.html#cmd_2">Section 3.2</A>
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of the manual, an input script can use "immediate" variables, specified
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as $(formula) with parenthesis, where the formula has the same syntax
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as equal-style variables described on this page. This is a convenient
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way to evaluate a formula immediately without using the variable command
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to define a named variable and then evaluate that variable. See below
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for a more detailed discussion of this feature.
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</P>
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<P>In the discussion that follows, the "name" of the variable is the
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arbitrary string that is the 1st argument in the variable command.
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@ -144,10 +144,12 @@ simulation.
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</P>
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<P>IMPORTANT NOTE: When the input script line is encountered that defines
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a variable of style <I>equal</I> or <I>atom</I> or <I>python</I> that contains a
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formula or Python code, the formula is NOT immediately evaluated and
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the result stored. See the discussion below about "Immediate
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Evaluation of Variables" if you want to do this. This is also true of
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the <I>format</I> style variable since it evaluates another variable when
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formula or Python code, the formula is NOT immediately evaluated.
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It will be evaluated every time when the variable is <B>used</B> instead.
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If you simply want to evaluate a formula in place you can use as
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so-called. See the section below about "Immediate Evaluation
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of Variables" for more details on the topic. This is also true of
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a <I>format</I> style variable since it evaluates another variable when
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it is invoked.
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</P>
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<P>IMPORTANT NOTE: Variables of style <I>equal</I> and <I>atom</I> can be used as
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@ -161,14 +163,6 @@ can also use such a python-style variable. This means that when the
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LAMMPS command evaluates the variable, the Python function will be
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executed.
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</P>
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<P>When the input script line is encountered that defines
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a variable of style <I>equal</I> or <I>atom</I> or <I>python</I> that contains a
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formula or Python code, the formula is NOT immediately evaluated and
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the result stored. See the discussion below about "Immediate
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Evaluation of Variables" if you want to do this. This is also true of
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the <I>format</I> style variable since it evaluates another variable when
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it is invoked.
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</P>
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<P>IMPORTANT NOTE: When a variable command is encountered in the input
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script and the variable name has already been specified, the command
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is ignored. This means variables can NOT be re-defined in an input
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@ -117,13 +117,13 @@ per-atom values from a file rather than from a formula. Variables can
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be hooked to Python functions using code you provide, so that the
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variable gets its value from the evaluation of the Python code.
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IMPORTANT NOTE: As discussed in "Section
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3.2"_Section_commands.html#cmd_2 of the manual, an input script can
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use "immediate" variables, specified as $(formula) with parenthesis,
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where the formula has the same syntax as equal-style variables
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described on this page. This is a way to evaluate a formula
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immediately without using the variable command to define a named
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variable.
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IMPORTANT NOTE: As discussed in "Section 3.2"_Section_commands.html#cmd_2
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of the manual, an input script can use "immediate" variables, specified
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as $(formula) with parenthesis, where the formula has the same syntax
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as equal-style variables described on this page. This is a convenient
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way to evaluate a formula immediately without using the variable command
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to define a named variable and then evaluate that variable. See below
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for a more detailed discussion of this feature.
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In the discussion that follows, the "name" of the variable is the
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arbitrary string that is the 1st argument in the variable command.
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@ -138,10 +138,12 @@ simulation.
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IMPORTANT NOTE: When the input script line is encountered that defines
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a variable of style {equal} or {atom} or {python} that contains a
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formula or Python code, the formula is NOT immediately evaluated and
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the result stored. See the discussion below about "Immediate
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Evaluation of Variables" if you want to do this. This is also true of
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the {format} style variable since it evaluates another variable when
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formula or Python code, the formula is NOT immediately evaluated.
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It will be evaluated every time when the variable is [used] instead.
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If you simply want to evaluate a formula in place you can use as
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so-called. See the section below about "Immediate Evaluation
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of Variables" for more details on the topic. This is also true of
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a {format} style variable since it evaluates another variable when
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it is invoked.
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IMPORTANT NOTE: Variables of style {equal} and {atom} can be used as
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@ -155,14 +157,6 @@ can also use such a python-style variable. This means that when the
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LAMMPS command evaluates the variable, the Python function will be
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executed.
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When the input script line is encountered that defines
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a variable of style {equal} or {atom} or {python} that contains a
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formula or Python code, the formula is NOT immediately evaluated and
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the result stored. See the discussion below about "Immediate
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Evaluation of Variables" if you want to do this. This is also true of
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the {format} style variable since it evaluates another variable when
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it is invoked.
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IMPORTANT NOTE: When a variable command is encountered in the input
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script and the variable name has already been specified, the command
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is ignored. This means variables can NOT be re-defined in an input
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