git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13617 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-07-16 22:32:50 +00:00
parent 6295fc6908
commit 6a79311dfc
6 changed files with 36 additions and 44 deletions

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