gmx-hbond man page

gmx-hbond — Compute and analyze hydrogen bonds

Synopsis

gmx hbond [-f [<.xtc/.trr/...>]] [-s [<.tpr>]] [-n [<.ndx>]]
          [-num [<.xvg>]] [-g [<.log>]] [-ac [<.xvg>]]
          [-dist [<.xvg>]] [-ang [<.xvg>]] [-hx [<.xvg>]]
          [-hbn [<.ndx>]] [-hbm [<.xpm>]] [-don [<.xvg>]]
          [-dan [<.xvg>]] [-life [<.xvg>]] [-nhbdist [<.xvg>]]
          [-b <time>] [-e <time>] [-dt <time>] [-tu <enum>]
          [-xvg <enum>] [-a <real>] [-r <real>] [-[no]da]
          [-r2 <real>] [-abin <real>] [-rbin <real>] [-[no]nitacc]
          [-[no]contact] [-shell <real>] [-fitstart <real>]
          [-fitend <real>] [-temp <real>] [-dump <int>]
          [-max_hb <real>] [-[no]merge] [-acflen <int>]
          [-[no]normalize] [-P <enum>] [-fitfn <enum>]
          [-beginfit <real>] [-endfit <real>]

Description

gmx hbond computes and analyzes hydrogen bonds. Hydrogen bonds are determined based on cutoffs for the angle Hydrogen - Donor - Acceptor (zero is extended) and the distance Donor - Acceptor (or Hydrogen - Acceptor using -noda). OH and NH groups are regarded as donors, O is an acceptor always, N is an acceptor by default, but this can be switched using -nitacc. Dummy hydrogen atoms are assumed to be connected to the first preceding non-hydrogen atom.

You need to specify two groups for analysis, which must be either identical or non-overlapping. All hydrogen bonds between the two groups are analyzed.

If you set -shell, you will be asked for an additional index group which should contain exactly one atom. In this case, only hydrogen bonds between atoms within the shell distance from the one atom are considered.

With option -ac, rate constants for hydrogen bonding can be derived with the model of Luzar and Chandler (Nature 379:55, 1996; J. Chem. Phys. 113:23, 2000). If contact kinetics are analyzed by using the -contact option, then n(t) can be defined as either all pairs that are not within contact distance r at time t (corresponding to leaving the -r2 option at the default value 0) or all pairs that are within distance r2 (corresponding to setting a second cut-off value with option -r2). See mentioned literature for more details and definitions.

Output:

Note: options -ac, -life, -hbn and -hbm require an amount of memory proportional to the total numbers of donors times the total number of acceptors in the selected group(s).

Options

Options to specify input files:

-f [<.xtc/.trr/...>] (traj.xtc)

Trajectory: xtc trr cpt gro g96 pdb tng

-s [<.tpr>] (topol.tpr)

Portable xdr run input file

-n [<.ndx>] (index.ndx) (Optional)

Index file

Options to specify output files:

-num [<.xvg>] (hbnum.xvg)

xvgr/xmgr file

-g [<.log>] (hbond.log) (Optional)

Log file

-ac [<.xvg>] (hbac.xvg) (Optional)

xvgr/xmgr file

-dist [<.xvg>] (hbdist.xvg) (Optional)

xvgr/xmgr file

-ang [<.xvg>] (hbang.xvg) (Optional)

xvgr/xmgr file

-hx [<.xvg>] (hbhelix.xvg) (Optional)

xvgr/xmgr file

-hbn [<.ndx>] (hbond.ndx) (Optional)

Index file

-hbm [<.xpm>] (hbmap.xpm) (Optional)

X PixMap compatible matrix file

-don [<.xvg>] (donor.xvg) (Optional)

xvgr/xmgr file

-dan [<.xvg>] (danum.xvg) (Optional)

xvgr/xmgr file

-life [<.xvg>] (hblife.xvg) (Optional)

xvgr/xmgr file

-nhbdist [<.xvg>] (nhbdist.xvg) (Optional)

xvgr/xmgr file

Other options:

-b <time> (0)

First frame (ps) to read from trajectory

-e <time> (0)

Last frame (ps) to read from trajectory

-dt <time> (0)

Only use frame when t MOD dt = first time (ps)

-tu <enum> (ps)

Unit for time values: fs, ps, ns, us, ms, s

-xvg <enum> (xmgrace)

xvg plot formatting: xmgrace, xmgr, none

-a <real> (30)

Cutoff angle (degrees, Hydrogen - Donor - Acceptor)

-r <real> (0.35)

Cutoff radius (nm, X - Acceptor, see next option)

-[no]da (yes)

Use distance Donor-Acceptor (if TRUE) or Hydrogen-Acceptor (FALSE)

-r2 <real> (0)

Second cutoff radius. Mainly useful with -contact and -ac

-abin <real> (1)

Binwidth angle distribution (degrees)

-rbin <real> (0.005)

Binwidth distance distribution (nm)

-[no]nitacc (yes)

Regard nitrogen atoms as acceptors

-[no]contact (no)

Do not look for hydrogen bonds, but merely for contacts within the cut-off distance

-shell <real> (-1)

when > 0, only calculate hydrogen bonds within # nm shell around one particle

-fitstart <real> (1)

Time (ps) from which to start fitting the correlation functions in order to obtain the forward and backward rate constants for HB breaking and formation. With -gemfit we suggest -fitstart 0

-fitend <real> (60)

Time (ps) to which to stop fitting the correlation functions in order to obtain the forward and backward rate constants for HB breaking and formation (only with -gemfit)

-temp <real> (298.15)

Temperature (K) for computing the Gibbs energy corresponding to HB breaking and reforming

-dump <int> (0)

Dump the first N hydrogen bond ACFs in a single .xvg file for debugging

-max_hb <real> (0)

Theoretical maximum number of hydrogen bonds used for normalizing HB autocorrelation function. Can be useful in case the program estimates it wrongly

-[no]merge (yes)

H-bonds between the same donor and acceptor, but with different hydrogen are treated as a single H-bond. Mainly important for the ACF.

-acflen <int> (-1)

Length of the ACF, default is half the number of frames

-[no]normalize (yes)

Normalize ACF

-P <enum> (0)

Order of Legendre polynomial for ACF (0 indicates none): 0, 1, 2, 3

-fitfn <enum> (none)

Fit function: none, exp, aexp, exp_exp, exp5, exp7, exp9

-beginfit <real> (0)

Time where to begin the exponential fit of the correlation function

-endfit <real> (-1)

Time where to end the exponential fit of the correlation function, -1 is until the end

Known Issues

See Also

gmx(1)

More information about GROMACS is available at <http://www.gromacs.org/>.

Referenced By

gmx(1).

Sep 15, 2017 2016.4 GROMACS