mention typelabel paper

This commit is contained in:
Axel Kohlmeyer
2024-04-11 23:36:11 -04:00
parent 9ca47a36d2
commit f557dfdebb
3 changed files with 25 additions and 10 deletions

View File

@ -14,16 +14,17 @@ wherever they appear in LAMMPS input or output files. The total number
Ntypes for each interaction is "locked in" when the simulation box Ntypes for each interaction is "locked in" when the simulation box
is created. is created.
A recent addition to LAMMPS is the option to use strings - referred A recent addition to LAMMPS is the option to use strings - referred to
to as type labels - as an alternative. Using type labels instead of as type labels - as an alternative. Using type labels instead of
numeric types can be advantageous in various scenarios. For example, numeric types can be advantageous in various scenarios. For example,
type labels can make inputs more readable and generic (i.e. usable through type labels can make inputs more readable and generic (i.e. usable
the :doc:`include command <include>` for different systems with different through the :doc:`include command <include>` for different systems with
numerical values assigned to types. This generality also applies to different numerical values assigned to types. This generality also
other inputs like data files read by :doc:`read_data <read_data>` or applies to other inputs like data files read by :doc:`read_data
molecule template files read by the :doc:`molecule <molecule>` <read_data>` or molecule template files read by the :doc:`molecule
command. See below for a list of other commands that can use <molecule>` command. A discussion of the current type label support can
type labels in different ways. be found in :ref:`(Gissinger) <Typelabel24>`. See below for a list of
other commands that can use type labels in different ways.
LAMMPS will *internally* continue to use numeric types, which means LAMMPS will *internally* continue to use numeric types, which means
that many previous restrictions still apply. For example, the total that many previous restrictions still apply. For example, the total
@ -124,3 +125,9 @@ between the files. The creation of simulation-ready reaction templates
for :doc:`fix bond/react <fix_bond_react>` is much simpler when using for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
type labels, and results in templates that can be used without type labels, and results in templates that can be used without
modification in multiple simulations or different systems. modification in multiple simulations or different systems.
-----------
.. _Typelabel24:
**(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)

View File

@ -43,7 +43,8 @@ The label map can also be defined by the :doc:`read_data <read_data>`
command when it reads these sections in a data file: Atom Type Labels, command when it reads these sections in a data file: Atom Type Labels,
Bond Type Labels, etc. See the :doc:`Howto type labels Bond Type Labels, etc. See the :doc:`Howto type labels
<Howto_type_labels>` doc page for a general discussion of how type <Howto_type_labels>` doc page for a general discussion of how type
labels can be used. labels can be used. See :ref:`(Gissinger) <Typelabel>` for a discussion
of the type label implementation in LAMMPS and its uses.
Valid type labels can contain any alphanumeric character, but must not Valid type labels can contain any alphanumeric character, but must not
start with a number, a '#', or a '*' character. They can contain other start with a number, a '#', or a '*' character. They can contain other
@ -98,3 +99,9 @@ Default
""""""" """""""
none none
-----------
.. _Typelabel:
**(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)

View File

@ -476,6 +476,7 @@ ChiralIDs
chirality chirality
Cho Cho
Chodera Chodera
Choi
ChooseOffset ChooseOffset
chris chris
Christoph Christoph