Hydrogen Bond Analysis — pmda.hbond_analysis

This module contains parallel versions of analysis tasks in MDAnalysis.analysis.hbonds.hbond_analysis.

See also

MDAnalysis.analysis.hbonds.hbond_analysis

Classes

class pmda.hbond_analysis.HydrogenBondAnalysis(universe, donors_sel=None, hydrogens_sel=None, acceptors_sel=None, d_h_cutoff=1.2, d_a_cutoff=3.0, d_h_a_angle_cutoff=150, update_selections=True)[source]

Perform an analysis of hydrogen bonds in a Universe.

Set up atom selections and geometric criteria for finding hydrogen bonds in a Universe.

Parameters

  • universe (Universe) – MDAnalysis Universe object

  • donors_sel (str) – Selection string for the hydrogen bond donor atoms. If the universe topology contains bonding information, leave donors_sel as None so that donor-hydrogen pairs can be correctly identified.

  • hydrogens_sel (str) – Selection string for the hydrogen bond hydrogen atoms. Leave as None to guess which hydrogens to use in the analysis using guess_hydrogens. If hydrogens_sel is left as None, also leave donors_sel as None so that donor-hydrogen pairs can be correctly identified.

  • acceptors_sel (str) – Selection string for the hydrogen bond acceptor atoms. Leave as None to guess which atoms to use in the analysis using guess_acceptors

  • d_h_cutoff (float (optional)) – Distance cutoff used for finding donor-hydrogen pairs [1.2]. Only used to find donor-hydrogen pairs if the universe topology does not contain bonding information

  • d_a_cutoff (float (optional)) – Distance cutoff for hydrogen bonds. This cutoff refers to the D-A distance. [3.0]

  • d_h_a_angle_cutoff (float (optional)) – D-H-A angle cutoff for hydrogen bonds, in degrees. [150]

  • update_selections (bool (optional)) – Whether or not to update the acceptor, donor and hydrogen lists at each frame. [True]

Examples

The simplest use case is to allow HydrogenBondAnalysis to guess the acceptor and hydrogen atoms, and to identify donor-hydrogen pairs via the bonding information in the topology:

import MDAnalysis
from pmda.hbond_analysis import HydrogenBondAnalysis as HBA

u = MDAnalysis.Universe(psf, trajectory)

hbonds = HBA(universe=u)
hbonds.run()

It is also possible to specify which hydrogens and acceptors to use in the analysis. For example, to find all hydrogen bonds in water:

import MDAnalysis
from pmda.hbond_analysis import HydrogenBondAnalysis as HBA

u = MDAnalysis.Universe(psf, trajectory)

hbonds = HBA(universe=u,
             hydrogens_sel='resname TIP3 and name H1 H2',
             acceptors_sel='resname TIP3 and name OH2')
hbonds.run()

Alternatively, hydrogens_sel and acceptors_sel may be generated via the guess_hydrogens and guess_acceptors. This selection strings may then be modified prior to calling run, or a subset of the universe may be used to guess the atoms. For example, find hydrogens and acceptors belonging to a protein:

import MDAnalysis
from pmda.hbond_analysis import HydrogenBondAnalysis as HBA

u = MDAnalysis.Universe(psf, trajectory)

hbonds = HBA(universe=u)
hbonds.hydrogens_sel = hbonds.guess_hydrogens("protein")
hbonds.acceptors_sel = hbonds.guess_acceptors("protein")
hbonds.run()

Slightly more complex selection strings are also possible. For example, to find hydrogen bonds involving a protein and any water molecules within 10 Å of the protein (which may be useful for subsequently finding the lifetime of protein-water hydrogen bonds or finding water-bridging hydrogen bond paths):

import MDAnalysis
from pmda.hbond_analysis import HydrogenBondAnalysis as HBA

u = MDAnalysis.Universe(psf, trajectory)

hbonds = HBA(universe=u)

protein_hydrogens_sel = hbonds.guess_hydrogens("protein")
protein_acceptors_sel = hbonds.guess_acceptors("protein")

water_hydrogens_sel = "resname TIP3 and name H1 H2"
water_acceptors_sel = "resname TIP3 and name OH2"

hbonds.hydrogens_sel = f"({protein_hydrogens_sel}) or
          ({water_hydrogens_sel} and around 10 not resname TIP3})"
hbonds.acceptors_sel = f"({protein_acceptors_sel}) or
          ({water_acceptors_sel} and around 10 not resname TIP3})"
hbonds.run()

It is highly recommended that a topology with bonding information is used to generate the universe, e.g PSF, TPR, or PRMTOP files. This is the only method by which it can be guaranteed that donor-hydrogen pairs are correctly identified. However, if, for example, a PDB file is used instead, a donors_sel may be provided along with a hydrogens_sel and the donor-hydrogen pairs will be identified via a distance cutoff, d_h_cutoff:

import MDAnalysis
from pmda.hbond_analysis import HydrogenBondAnalysis as HBA

u = MDAnalysis.Universe(pdb, trajectory)

hbonds = HBA(
  universe=u,
  donors_sel='resname TIP3 and name OH2',
  hydrogens_sel='resname TIP3 and name H1 H2',
  acceptors_sel='resname TIP3 and name OH2',
  d_h_cutoff=1.2
)
hbonds.run()
count_by_ids()[source]

Counts the total number hydrogen bonds formed by unique combinations of donor, hydrogen and acceptor atoms.

Returns

counts – Each row of the array contains the donor atom id, hydrogen atom id, acceptor atom id and the total number of times the hydrogen bond was observed. The array is sorted by frequency of occurrence.

Return type

numpy.ndarray

Note

Unique hydrogen bonds are determined through a consideration of the hydrogen atom id and acceptor atom id in a hydrogen bond.

count_by_time()[source]

Counts the number of hydrogen bonds per timestep.

Returns

counts – Contains the total number of hydrogen bonds found at each timestep. Can be used along with HydrogenBondAnalysis.timesteps to plot the number of hydrogen bonds over time.

Return type

numpy.ndarray

count_by_type()[source]

Counts the total number of each unique type of hydrogen bond.

Returns

counts – Each row of the array contains the donor resname, donor atom type, acceptor resname, acceptor atom type and the total number of times the hydrogen bond was found.

Return type

numpy.ndarray

Note

Unique hydrogen bonds are determined through a consideration of the resname and atom type of the donor and acceptor atoms in a hydrogen bond.

guess_acceptors(selection='all', max_charge=- 0.5)[source]

Guesses which atoms could be considered acceptors in the analysis.

Parameters

  • selection (str (optional)) – Selection string for atom group from which acceptors will be identified.

  • max_charge (float (optional)) – Maximum allowed charge of an acceptor atom.

Returns

potential_acceptors – String containing the resname and name of all atoms that potentially capable of forming hydrogen bonds.

Return type

str

Notes

This function makes use of and atomic charges to identify which atoms could be considered acceptor atoms in the hydrogen bond analysis. If an atom has an atomic charge less than max_charge then it is considered capable of participating in hydrogen bonds.

If acceptors_sel is None, this function is called to guess the selection.

Alternatively, this function may be used to quickly generate a str of potential acceptor atoms involved in hydrogen bonding. This str may then be modified before being used to set the attribute acceptors_sel.

guess_donors(selection='all', max_charge=- 0.5)[source]

Guesses which atoms could be considered donors in the analysis. Only use if the universe topology does not contain bonding information, otherwise donor-hydrogen pairs may be incorrectly assigned.

Parameters

  • selection (str (optional)) – Selection string for atom group from which donors will be identified.

  • max_charge (float (optional)) – Maximum allowed charge of a donor atom.

Returns

potential_donors – String containing the resname and name of all atoms that potentially capable of forming hydrogen bonds.

Return type

str

Notes

This function makes use of and atomic charges to identify which atoms could be considered donor atoms in the hydrogen bond analysis. If an atom has an atomic charge less than max_charge, and it is within d_h_cutoff of a hydrogen atom, then it is considered capable of participating in hydrogen bonds.

If donors_sel is None, and the universe topology does not have bonding information, this function is called to guess the selection.

Alternatively, this function may be used to quickly generate a str of potential donor atoms involved in hydrogen bonding. This str may then be modified before being used to set the attribute donors_sel.

guess_hydrogens(selection='all', max_mass=1.1, min_charge=0.3)[source]

Guesses which hydrogen atoms should be used in the analysis.

Parameters

  • selection (str (optional)) – Selection string for atom group from which hydrogens will be identified.

  • max_mass (float (optional)) – Maximum allowed mass of a hydrogen atom.

  • min_charge (float (optional)) – Minimum allowed charge of a hydrogen atom.

Returns

potential_hydrogens – String containing the resname and name of all hydrogen atoms potentially capable of forming hydrogen bonds.

Return type

str

Notes

This function makes use of atomic masses and atomic charges to identify which atoms are hydrogen atoms that are capable of participating in hydrogen bonding. If an atom has a mass less than max_mass and an atomic charge greater than min_charge then it is considered capable of participating in hydrogen bonds.

If hydrogens_sel is None, this function is called to guess the selection.

Alternatively, this function may be used to quickly generate a str of potential hydrogen atoms involved in hydrogen bonding. This str may then be modified before being used to set the attribute hydrogens_sel.