mention typelabel paper
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@ -14,16 +14,17 @@ wherever they appear in LAMMPS input or output files. The total number
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Ntypes for each interaction is "locked in" when the simulation box
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Ntypes for each interaction is "locked in" when the simulation box
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is created.
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is created.
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A recent addition to LAMMPS is the option to use strings - referred
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A recent addition to LAMMPS is the option to use strings - referred to
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to as type labels - as an alternative. Using type labels instead of
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as type labels - as an alternative. Using type labels instead of
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numeric types can be advantageous in various scenarios. For example,
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numeric types can be advantageous in various scenarios. For example,
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type labels can make inputs more readable and generic (i.e. usable through
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type labels can make inputs more readable and generic (i.e. usable
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the :doc:`include command <include>` for different systems with different
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through the :doc:`include command <include>` for different systems with
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numerical values assigned to types. This generality also applies to
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different numerical values assigned to types. This generality also
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other inputs like data files read by :doc:`read_data <read_data>` or
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applies to other inputs like data files read by :doc:`read_data
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molecule template files read by the :doc:`molecule <molecule>`
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<read_data>` or molecule template files read by the :doc:`molecule
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command. See below for a list of other commands that can use
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<molecule>` command. A discussion of the current type label support can
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type labels in different ways.
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be found in :ref:`(Gissinger) <Typelabel24>`. See below for a list of
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other commands that can use type labels in different ways.
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LAMMPS will *internally* continue to use numeric types, which means
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LAMMPS will *internally* continue to use numeric types, which means
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that many previous restrictions still apply. For example, the total
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that many previous restrictions still apply. For example, the total
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@ -124,3 +125,9 @@ between the files. The creation of simulation-ready reaction templates
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for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
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for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
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type labels, and results in templates that can be used without
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type labels, and results in templates that can be used without
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modification in multiple simulations or different systems.
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modification in multiple simulations or different systems.
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-----------
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.. _Typelabel24:
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**(Gissinger)** J. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. Karls, A. Stukowski, W, Im, H. Heinz, A. Kohlmeyer, and E. Tadmor, J Phys Chem B, 128, 3282-3297 (2024)
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@ -43,7 +43,8 @@ The label map can also be defined by the :doc:`read_data <read_data>`
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command when it reads these sections in a data file: Atom Type Labels,
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command when it reads these sections in a data file: Atom Type Labels,
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Bond Type Labels, etc. See the :doc:`Howto type labels
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Bond Type Labels, etc. See the :doc:`Howto type labels
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<Howto_type_labels>` doc page for a general discussion of how type
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<Howto_type_labels>` doc page for a general discussion of how type
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labels can be used.
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labels can be used. See :ref:`(Gissinger) <Typelabel>` for a discussion
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of the type label implementation in LAMMPS and its uses.
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Valid type labels can contain any alphanumeric character, but must not
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Valid type labels can contain any alphanumeric character, but must not
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start with a number, a '#', or a '*' character. They can contain other
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start with a number, a '#', or a '*' character. They can contain other
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@ -98,3 +99,9 @@ Default
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"""""""
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"""""""
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none
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none
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-----------
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.. _Typelabel:
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**(Gissinger)** J. Gissinger, I. Nikiforov, Y. Afshar, B. Waters, M. Choi, D. Karls, A. Stukowski, W, Im, H. Heinz, A. Kohlmeyer, and E. Tadmor, J Phys Chem B, 128, 3282-3297 (2024)
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@ -476,6 +476,7 @@ ChiralIDs
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chirality
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chirality
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Cho
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Cho
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Chodera
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Chodera
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Choi
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ChooseOffset
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ChooseOffset
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chris
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chris
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Christoph
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Christoph
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