forked from lijiext/lammps
fix documentation issues: non-ASCII characters, broken/missing links, formatting
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5191071581
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@ -683,6 +683,7 @@ package"_Section_start.html#start_3.
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"addtorque"_fix_addtorque.html,
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"atc"_fix_atc.html,
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"ave/correlate/long"_fix_ave_correlate_long.html,
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"bond/react"_fix_bond_react.html,
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"colvars"_fix_colvars.html,
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"dpd/energy (k)"_fix_dpd_energy.html,
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"drude"_fix_drude.html,
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@ -39,7 +39,7 @@ react = mandatory argument indicating new reaction specification
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fraction = initiate reaction with this probability if otherwise eligible
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seed = random number seed (positive integer)
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{stabilize_steps} value = timesteps
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timesteps = number of timesteps to apply internally created nve/limit :pre
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timesteps = number of timesteps to apply internally created nve/limit.html :pre
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:ule
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[Examples:]
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@ -85,7 +85,7 @@ with fix/bond react.
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Only one 'fix bond/react' command can be used at a time. Multiple
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reactions can be simultaneously applied by specifying multiple 'react'
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arguments to a single 'fix bond/react' command. This syntax is
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necessary because the ‘common keywords’ are applied to all reactions.
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necessary because the 'common keywords' are applied to all reactions.
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The {stabilization} keyword enables reaction site stabilization.
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Reaction site stabilization is performed by including reacting atoms
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@ -178,7 +178,7 @@ description of the file. Lines can have a trailing comment starting
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with '#' that is ignored. If the line is blank (only whitespace after
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comment is deleted), it is skipped. If the line contains a header
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keyword, the corresponding value(s) is read from the line. If it
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doesn’t contain a header keyword, the line begins the body of the
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doesn't contain a header keyword, the line begins the body of the
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file.
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The header contains one mandatory keyword and one optional keyword.
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@ -203,8 +203,7 @@ order. The value(s) are read from the beginning of the line. Thus the
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keyword 'equivalences' should be in a line like "25 equivalences."
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equivalences = # of atoms in the pre- and post-reacted molecule
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templates edgeIDs = # of edge atoms in the pre-reacted molecule
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template
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templates edgeIDs = # of edge atoms in the pre-reacted molecule template :pre
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The edgeIDs keyword is optional.
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@ -228,21 +227,22 @@ pre-reacted molecule template.
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A sample map file is given below:
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---------------
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this is a map file
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:line
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# This is a map file :pre
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2 edgeIDs
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7 equivalences
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7 equivalences :pre
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BondingIDs
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BondingIDs :pre
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3 5
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3 5 :pre
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EdgeIDs
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EdgeIDs :pre
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1 7
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1 7 :pre
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Equivalences
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Equivalences :pre
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1 1
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2 2
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@ -250,8 +250,9 @@ Equivalences
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4 4
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5 5
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6 6
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7 7
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---------------
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7 7 :pre
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:line
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Once a reaction site has been successfully identified, data structures
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within LAMMPS that store bond topology are updated to reflect the
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@ -23,6 +23,7 @@ Fixes :h1
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fix_bond_break
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fix_bond_create
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fix_bond_swap
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fix_bond_react
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fix_box_relax
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fix_cmap
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fix_colvars
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@ -150,6 +150,7 @@ fix_aveforce.html
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fix_balance.html
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fix_bond_break.html
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fix_bond_create.html
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fix_bond_react.html
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fix_bond_swap.html
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fix_box_relax.html
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fix_cmap.html
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