This is the command gmx-densorder that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
NAME
gmx-densorder - Calculate surface fluctuations
SYNOPSIS
gmx densorder [-s [<.tpr>]] [-f [<.xtc/.trr/...>]] [-n [<.ndx>]]
[-o [<.dat>]] [-or [<.out> [...]]] [-og [<.xpm> [...]]]
[-Spect [<.out> [...]]] [-b <time>] [-e <time>]
[-dt <time>] [-[no]w] [-[no]1d] [-bw <real>]
[-bwn <real>] [-order <int>] [-axis <string>]
[-method <enum>] [-d1 <real>] [-d2 <real>]
[-tblock <int>] [-nlevel <int>]
DESCRIPTION
gmx densorder reduces a two-phase density distribution along an axis, computed over a MD
trajectory, to 2D surfaces fluctuating in time, by a fit to a functional profile for
interfacial densities. A time-averaged spatial representation of the interfaces can be
output with the option -tavg.
OPTIONS
Options to specify input files:
-s [<.tpr>] (topol.tpr)
Portable xdr run input file
-f [<.xtc/.trr/...>] (traj.xtc)
Trajectory: xtc trr cpt gro g96 pdb tng
-n [<.ndx>] (index.ndx)
Index file
Options to specify output files:
-o [<.dat>] (Density4D.dat) (Optional)
Generic data file
-or [<.out> [...]] (hello.out) (Optional)
Generic output file
-og [<.xpm> [...]] (interface.xpm) (Optional)
X PixMap compatible matrix file
-Spect [<.out> [...]] (intfspect.out) (Optional)
Generic output 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)
-[no]w (no)
View output .xvg, .xpm, .eps and .pdb files
-[no]1d (no)
Pseudo-1d interface geometry
-bw <real> (0.2)
Binwidth of density distribution tangential to interface
-bwn <real> (0.05)
Binwidth of density distribution normal to interface
-order <int> (0)
Order of Gaussian filter, order 0 equates to NO filtering
-axis <string> (Z)
Axis Direction - X, Y or Z
-method <enum> (bisect)
Interface location method: bisect, functional
-d1 <real> (0)
Bulk density phase 1 (at small z)
-d2 <real> (1000)
Bulk density phase 2 (at large z)
-tblock <int> (100)
Number of frames in one time-block average
-nlevel <int> (100)
Number of Height levels in 2D - XPixMaps
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