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multiscale
lammps
Commits
af35c3bc
Commit
af35c3bc
authored
6 years ago
by
Axel Kohlmeyer
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atomID -> atom-ID
parent
c0d9d96e
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doc/src/compute_rigid_local.txt
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doc/src/compute_rigid_local.txt
doc/src/fix_bond_react.txt
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1 addition, 1 deletion
doc/src/fix_bond_react.txt
doc/src/read_data.txt
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doc/src/read_data.txt
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doc/src/compute_rigid_local.txt
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af35c3bc
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@@ -92,7 +92,7 @@ dump 1 all local 1000 tmp.dump index c_1\[1\] c_1\[2\] c_1\[3\] c_1\[4\] c_1\[5\
This section explains the rigid body attributes that can be specified.
The {id} attribute is the atomID of the atom which owns the rigid body, which is
The {id} attribute is the atom
-
ID of the atom which owns the rigid body, which is
assigned by the "fix rigid/small"_fix_rigid.html command.
The {mol} attribute is the molecule ID of the rigid body. It should
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doc/src/fix_bond_react.txt
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af35c3bc
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@@ -34,7 +34,7 @@ react = mandatory argument indicating new reaction specification :l
Rmax = bonding pair atoms must be separated by less than Rmax to initiate reaction (distance units) :l
template-ID(pre-reacted) = ID of a molecule template containing pre-reaction topology :l
template-ID(post-reacted) = ID of a molecule template containing post-reaction topology :l
map_file = name of file specifying corresponding atomIDs in the pre- and post-reacted templates :l
map_file = name of file specifying corresponding atom
-
IDs in the pre- and post-reacted templates :l
zero or more individual keyword/value pairs may be appended to each react argument :l
individual_keyword = {prob} or {stabilize_steps} :l
{prob} values = fraction seed
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doc/src/read_data.txt
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@@ -124,14 +124,14 @@ bond atoms or bad dynamics.
The three choices for the {add} argument affect how the atom IDs and
molecule IDs of atoms in the data file are treated. If {append} is
specified, atoms in the data file are added to the current system,
with their atom IDs reset so that an atomID = M in the data file
becomes atomID = N+M, where N is the largest atom ID in the current
with their atom IDs reset so that an atom
-
ID = M in the data file
becomes atom
-
ID = N+M, where N is the largest atom ID in the current
system. This rule is applied to all occurrences of atom IDs in the
data file, e.g. in the Velocity or Bonds section. This is also done
for molecule IDs, if the atom style does support molecule IDs or
they are enabled via fix property/atom. If {IDoffset} is specified,
then {IDoffset} is a numeric value is given, e.g. 1000, so that an
atomID = M in the data file becomes atomID = 1000+M. For systems
atom
-
ID = M in the data file becomes atom
-
ID = 1000+M. For systems
with enabled molecule IDs, another numerical argument {MOLoffset}
is required representing the equivalent offset for molecule IDs.
If {merge} is specified, the data file atoms
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@@ -139,7 +139,7 @@ are added to the current system without changing their IDs. They are
assumed to merge (without duplication) with the currently defined
atoms. It is up to you to insure there are no multiply defined atom
IDs, as LAMMPS only performs an incomplete check that this is the case
by insuring the resulting max atomID >= the number of atoms. For
by insuring the resulting max atom
-
ID >= the number of atoms. For
molecule IDs, there is no check done at all.
The {offset} and {shift} keywords can only be used if the {add}
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