.. _usinggroups:
Using Groups
------------
| In chapter :ref:`algorithms`, it was explained how *groups of atoms* can
be used in :ref:`mdrun <gmx mdrun>` (see sec. :ref:`groupconcept`). In most analysis
programs, groups of atoms must also be chosen. Most programs can
generate several default index groups, but groups can always be read
from an index file. Let’s consider the example of a simulation of a
binary mixture of components A and B. When we want to calculate the
radial distribution function (RDF) :math:`g_{AB}(r)` of A with respect
to B, we have to calculate:
.. math:: 4\pi r^2 g_{AB}(r) ~=~ V~\sum_{i \in A}^{N_A} \sum_{j \in B}^{N_B} P(r)
:label: eqnanalysisrdf
| where :math:`V` is the volume and :math:`P(r)` is the probability of
finding a B atom at distance :math:`r` from an A atom.
By having the user define the *atom numbers* for groups A and B in a
simple file, we can calculate this :math:`g_{AB}` in the most general
way, without having to make any assumptions in the RDF program about the
type of particles.
Groups can therefore consist of a series of *atom numbers*, but in some
cases also of *molecule numbers*. It is also possible to specify a
series of angles by *triples* of *atom numbers*, dihedrals by
*quadruples* of *atom numbers* and bonds or vectors (in a molecule) by
*pairs* of *atom numbers*. When appropriate the type of index file will
be specified for the following analysis programs. To help creating such
:ref:`index file <ndx>` ``index.ndx``), there are a couple of programs to generate
them, using either your input configuration or the topology. To generate
an index file consisting of a series of *atom numbers* (as in the
example of :math:`g_{AB}`), use :ref:`gmx make_ndx`
or :ref:`gmx select`. To generate an index file with
angles or dihedrals, use :ref:`gmx mk_angndx`. Of course you can also
make them by hand. The general format is presented here:
::
[ Oxygen ]
1 4 7
[ Hydrogen ]
2 3 5 6
8 9
First, the group name is written between square brackets. The following
atom numbers may be spread out over as many lines as you like. The atom
numbering starts at 1.
Each tool that can use groups will offer the available alternatives for
the user to choose. That choice can be made with the number of the
group, or its name. In fact, the first few letters of the group name
will suffice if that will distinguish the group from all others. There
are ways to use Unix shell features to choose group names on the command
line, rather than interactively. Consult our `webpage`_ for suggestions.
.. _defaultgroups:
Default Groups
~~~~~~~~~~~~~~
When no index file is supplied to analysis tools or
:ref:`grompp <gmx grompp>`, a number of default
groups are generated to choose from:
``System``
| all atoms in the system
``Protein``
| all protein atoms
``Protein-H``
| protein atoms excluding hydrogens
``C-alpha``
| C\ :math:`_{\alpha}` atoms
``Backbone``
| protein backbone atoms; N, C\ :math:`_{\alpha}` and C
``MainChain``
| protein main chain atoms: N, C\ :math:`_{\alpha}`, C and O,
including oxygens in C-terminus
``MainChain+Cb``
| protein main chain atoms including C\ :math:`_{\beta}`
``MainChain+H``
| protein main chain atoms including backbone amide hydrogens and
hydrogens on the N-terminus
``SideChain``
| protein side chain atoms; that is all atoms except N,
C\ :math:`_{\alpha}`, C, O, backbone amide hydrogens, oxygens in
C-terminus and hydrogens on the N-terminus
``SideChain-H``
| protein side chain atoms excluding all hydrogens
``Prot-Masses``
| protein atoms excluding dummy masses (as used in virtual site
constructions of NH\ :math:`_3` groups and tryptophan
side-chains), see also sec. :ref:`vsitetop`; this group is only
included when it differs from the ``Protein`` group
``Non-Protein``
| all non-protein atoms
``DNA``
| all DNA atoms
``RNA``
| all RNA atoms
``Water``
| water molecules (names like ``SOL``, ``WAT``, ``HOH``, etc.) See
``residuetypes.dat`` for a full listing
``non-Water``
| anything not covered by the ``Water`` group
``Ion``
| any name matching an Ion entry in
``residuetypes.dat``
``Water_and_Ions``
| combination of the ``Water`` and ``Ions``
groups
``molecule_name``
| for all residues/molecules which are not recognized as protein,
DNA, or RNA; one group per residue/molecule name is generated
``Other``
| all atoms which are neither protein, DNA, nor RNA.
Empty groups will not be generated. Most of the groups only contain
protein atoms. An atom is considered a protein atom if its residue name
is listed in the
``residuetypes.dat``
file and is listed as a “Protein†entry. The process for determinding
DNA, RNA, etc. is analogous. If you need to modify these
classifications, then you can copy the file from the library directory
into your working directory and edit the local copy.
.. _selections:
Selections
~~~~~~~~~~
| :ref:`gmx select <gmx select>`
| Currently, a few analysis tools support an extended concept of
*(dynamic) selections*. There are three
main differences to traditional index groups:
- The selections are specified as text instead of reading fixed atom
indices from a file, using a syntax similar to VMD. The text can be
entered interactively, provided on the command line, or from a file.
- The selections are not restricted to atoms, but can also specify that
the analysis is to be performed on, e.g., center-of-mass positions of
a group of atoms. Some tools may not support selections that do not
evaluate to single atoms, e.g., if they require information that is
available only for single atoms, like atom names or types.
- The selections can be dynamic, i.e., evaluate to different atoms for
different trajectory frames. This allows analyzing only a subset of
the system that satisfies some geometric criteria.
As an example of a simple selection, ``resname ABC`` and
``within 2 of resname DEF`` selects all atoms in residues named ABC that are
within 2nm of any atom in a residue named DEF.
Tools that accept selections can also use traditional index files
similarly to older tools: it is possible to give an :ref:`ndx`
file to the tool, and directly select a group from the index file as a
selection, either by group number or by group name. The index groups can
also be used as a part of a more complicated selection.
To get started, you can run :ref:`gmx select <gmx select>` with a single
structure, and use the interactive prompt to try out different
selections. The tool provides, among others, output options
``-on`` and ``-ofpdb`` to write out the selected
atoms to an index file and to a :ref:`pdb` file, respectively.
This does not allow testing selections that evaluate to center-of-mass
positions, but other selections can be tested and the result examined.
The detailed syntax and the individual keywords that can be used in
selections can be accessed by typing ``help`` in the
interactive prompt of any selection-enabled tool, as well as with
:ref:`gmx help <gmx help>` selections. The help is divided into subtopics
that can be accessed with, e.g., ``help syntax``/
:ref:`gmx help <gmx help>` ``selections syntax``. Some individual selection
keywords have extended help as well, which can be accessed with, e.g.,
``help keywords`` within.
The interactive prompt does not currently provide much editing
capabilities. If you need them, you can run the program under
``rlwrap``.
For tools that do not yet support the selection syntax, you can use
:ref:`gmx select <gmx select>` -on to generate static index groups to pass
to the tool. However, this only allows for a small subset (only the
first bullet from the above list) of the flexibility that fully
selection-aware tools offer.
It is also possible to write your own analysis tools to take advantage
of the flexibility of these selections: see the
``template.cpp`` file in the
``share/gromacs/template`` directory of your installation
for an example and
https://manual.gromacs.org/current/doxygen/html-full/page_analysistemplate.xhtml
for documentation.