gmx-clustsize(1) GROMACS Manual gmx-clustsize(1)NAMEgmx-clustsize - Calculate size distributions of atomic clusters
SYNOPSIS
gmx clustsize [-f [<.xtc/.trr/...>]] [-s [<.tpr>]] [-n [<.ndx>]]
[-o [<.xpm>]] [-ow [<.xpm>]] [-nc [<.xvg>]]
[-mc [<.xvg>]] [-ac [<.xvg>]] [-hc [<.xvg>]]
[-temp [<.xvg>]] [-mcn [<.ndx>]] [-nice <int>]
[-b <time>] [-e <time>] [-dt <time>] [-tu <enum>]
[-[no]w] [-xvg <enum>] [-cut <real>] [-[no]mol]
[-[no]pbc] [-nskip <int>] [-nlevels <int>] [-ndf <int>]
[-rgblo <vector>] [-rgbhi <vector>]
DESCRIPTION
gmx clustsize computes the size distributions of molecular/atomic clus‐
ters in the gas phase. The output is given in the form of an .xpm file.
The total number of clusters is written to an .xvg file.
When the -mol option is given clusters will be made out of molecules
rather than atoms, which allows clustering of large molecules. In this
case an index file would still contain atom numbers or your calculation
will die with a SEGV.
When velocities are present in your trajectory, the temperature of the
largest cluster will be printed in a separate .xvg file assuming that
the particles are free to move. If you are using constraints, please
correct the temperature. For instance water simulated with SHAKE or
SETTLE will yield a temperature that is 1.5 times too low. You can com‐
pensate for this with the -ndf option. Remember to take the removal of
center of mass motion into account.
The -mc option will produce an index file containing the atom numbers
of the largest cluster.
OPTIONS
Options to specify input and output files:
-f [<.xtc/.trr/...>] (traj.xtc) (Input)
Trajectory: xtc trr cpt trj gro g96 pdb tng
-s [<.tpr>] (topol.tpr) (Input, Optional)
Portable xdr run input file
-n [<.ndx>] (index.ndx) (Input, Optional)
Index file
-o [<.xpm>] (csize.xpm) (Output)
X PixMap compatible matrix file
-ow [<.xpm>] (csizew.xpm) (Output)
X PixMap compatible matrix file
-nc [<.xvg>] (nclust.xvg) (Output)
xvgr/xmgr file
-mc [<.xvg>] (maxclust.xvg) (Output)
xvgr/xmgr file
-ac [<.xvg>] (avclust.xvg) (Output)
xvgr/xmgr file
-hc [<.xvg>] (histo-clust.xvg) (Output)
xvgr/xmgr file
-temp [<.xvg>] (temp.xvg) (Output, Optional)
xvgr/xmgr file
-mcn [<.ndx>] (maxclust.ndx) (Output, Optional)
Index file
Other options:
-nice <int> (19)
Set the nicelevel
-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)
Time unit: fs, ps, ns, us, ms, s
-[no]w (no)
View output .xvg, .xpm, .eps and .pdb files
-xvg <enum> (xmgrace)
xvg plot formatting: xmgrace, xmgr, none
-cut <real> (0.35)
Largest distance (nm) to be considered in a cluster
-[no]mol (no)
Cluster molecules rather than atoms (needs .tpr file)
-[no]pbc (yes)
Use periodic boundary conditions
-nskip <int> (0)
Number of frames to skip between writing
-nlevels <int> (20)
Number of levels of grey in .xpm output
-ndf <int> (-1)
Number of degrees of freedom of the entire system for temperature
calculation. If not set, the number of atoms times three is used.
-rgblo <vector> (1 1 0)
RGB values for the color of the lowest occupied cluster size
-rgbhi <vector> (0 0 1)
RGB values for the color of the highest occupied cluster size
SEE ALSOgromacs(7)
More information about GROMACS is available at <http://www.gro‐
macs.org/>.
VERSION 5.0.6gmx-clustsize(1)
