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Commit 38ce56f2 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
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fix documentation issues: non-ASCII characters, broken/missing links, formatting

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...@@ -683,6 +683,7 @@ package"_Section_start.html#start_3. ...@@ -683,6 +683,7 @@ package"_Section_start.html#start_3.
"addtorque"_fix_addtorque.html, "addtorque"_fix_addtorque.html,
"atc"_fix_atc.html, "atc"_fix_atc.html,
"ave/correlate/long"_fix_ave_correlate_long.html, "ave/correlate/long"_fix_ave_correlate_long.html,
"bond/react"_fix_bond_react.html,
"colvars"_fix_colvars.html, "colvars"_fix_colvars.html,
"dpd/energy (k)"_fix_dpd_energy.html, "dpd/energy (k)"_fix_dpd_energy.html,
"drude"_fix_drude.html, "drude"_fix_drude.html,
......
...@@ -39,7 +39,7 @@ react = mandatory argument indicating new reaction specification ...@@ -39,7 +39,7 @@ react = mandatory argument indicating new reaction specification
fraction = initiate reaction with this probability if otherwise eligible fraction = initiate reaction with this probability if otherwise eligible
seed = random number seed (positive integer) seed = random number seed (positive integer)
{stabilize_steps} value = timesteps {stabilize_steps} value = timesteps
timesteps = number of timesteps to apply internally created nve/limit :pre timesteps = number of timesteps to apply internally created nve/limit.html :pre
:ule :ule
[Examples:] [Examples:]
...@@ -85,7 +85,7 @@ with fix/bond react. ...@@ -85,7 +85,7 @@ with fix/bond react.
Only one 'fix bond/react' command can be used at a time. Multiple Only one 'fix bond/react' command can be used at a time. Multiple
reactions can be simultaneously applied by specifying multiple 'react' reactions can be simultaneously applied by specifying multiple 'react'
arguments to a single 'fix bond/react' command. This syntax is arguments to a single 'fix bond/react' command. This syntax is
necessary because the common keywords are applied to all reactions. necessary because the 'common keywords' are applied to all reactions.
The {stabilization} keyword enables reaction site stabilization. The {stabilization} keyword enables reaction site stabilization.
Reaction site stabilization is performed by including reacting atoms Reaction site stabilization is performed by including reacting atoms
...@@ -178,7 +178,7 @@ description of the file. Lines can have a trailing comment starting ...@@ -178,7 +178,7 @@ description of the file. Lines can have a trailing comment starting
with '#' that is ignored. If the line is blank (only whitespace after with '#' that is ignored. If the line is blank (only whitespace after
comment is deleted), it is skipped. If the line contains a header comment is deleted), it is skipped. If the line contains a header
keyword, the corresponding value(s) is read from the line. If it keyword, the corresponding value(s) is read from the line. If it
doesnt contain a header keyword, the line begins the body of the doesn't contain a header keyword, the line begins the body of the
file. file.
The header contains one mandatory keyword and one optional keyword. The header contains one mandatory keyword and one optional keyword.
...@@ -203,8 +203,7 @@ order. The value(s) are read from the beginning of the line. Thus the ...@@ -203,8 +203,7 @@ order. The value(s) are read from the beginning of the line. Thus the
keyword 'equivalences' should be in a line like "25 equivalences." keyword 'equivalences' should be in a line like "25 equivalences."
equivalences = # of atoms in the pre- and post-reacted molecule equivalences = # of atoms in the pre- and post-reacted molecule
templates edgeIDs = # of edge atoms in the pre-reacted molecule templates edgeIDs = # of edge atoms in the pre-reacted molecule template :pre
template
The edgeIDs keyword is optional. The edgeIDs keyword is optional.
...@@ -228,21 +227,22 @@ pre-reacted molecule template. ...@@ -228,21 +227,22 @@ pre-reacted molecule template.
A sample map file is given below: A sample map file is given below:
--------------- :line
this is a map file
# This is a map file :pre
2 edgeIDs 2 edgeIDs
7 equivalences 7 equivalences :pre
BondingIDs BondingIDs :pre
3 5 3 5 :pre
EdgeIDs EdgeIDs :pre
1 7 1 7 :pre
Equivalences Equivalences :pre
1 1 1 1
2 2 2 2
...@@ -250,8 +250,9 @@ Equivalences ...@@ -250,8 +250,9 @@ Equivalences
4 4 4 4
5 5 5 5
6 6 6 6
7 7 7 7 :pre
---------------
:line
Once a reaction site has been successfully identified, data structures Once a reaction site has been successfully identified, data structures
within LAMMPS that store bond topology are updated to reflect the within LAMMPS that store bond topology are updated to reflect the
......
...@@ -23,6 +23,7 @@ Fixes :h1 ...@@ -23,6 +23,7 @@ Fixes :h1
fix_bond_break fix_bond_break
fix_bond_create fix_bond_create
fix_bond_swap fix_bond_swap
fix_bond_react
fix_box_relax fix_box_relax
fix_cmap fix_cmap
fix_colvars fix_colvars
......
...@@ -150,6 +150,7 @@ fix_aveforce.html ...@@ -150,6 +150,7 @@ fix_aveforce.html
fix_balance.html fix_balance.html
fix_bond_break.html fix_bond_break.html
fix_bond_create.html fix_bond_create.html
fix_bond_react.html
fix_bond_swap.html fix_bond_swap.html
fix_box_relax.html fix_box_relax.html
fix_cmap.html fix_cmap.html
......
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