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gmx-covar - Online in the Cloud

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This is the command gmx-covar 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-covar - Calculate and diagonalize the covariance matrix

SYNOPSIS


gmx covar [-f [<.xtc/.trr/...>]] [-s [<.tpr/.gro/...>]] [-n [<.ndx>]]
[-o [<.xvg>]] [-v [<.trr/.cpt/...>]]
[-av [<.gro/.g96/...>]] [-l [<.log>]] [-ascii [<.dat>]]
[-xpm [<.xpm>]] [-xpma [<.xpm>]] [-b <time>] [-e <time>]
[-dt <time>] [-tu <enum>] [-xvg <enum>] [-[no]fit]
[-[no]ref] [-[no]mwa] [-last <int>] [-[no]pbc]

DESCRIPTION


gmx covar calculates and diagonalizes the (mass-weighted) covariance matrix. All
structures are fitted to the structure in the structure file. When this is not a run
input file periodicity will not be taken into account. When the fit and analysis groups
are identical and the analysis is non mass-weighted, the fit will also be non
mass-weighted.

The eigenvectors are written to a trajectory file (-v). When the same atoms are used for
the fit and the covariance analysis, the reference structure for the fit is written first
with t=-1. The average (or reference when -ref is used) structure is written with t=0,
the eigenvectors are written as frames with the eigenvector number as timestamp.

The eigenvectors can be analyzed with gmx anaeig.

Option -ascii writes the whole covariance matrix to an ASCII file. The order of the
elements is: x1x1, x1y1, x1z1, x1x2, ...

Option -xpm writes the whole covariance matrix to an .xpm file.

Option -xpma writes the atomic covariance matrix to an .xpm file, i.e. for each atom pair
the sum of the xx, yy and zz covariances is written.

Note that the diagonalization of a matrix requires memory and time that will increase at
least as fast as than the square of the number of atoms involved. It is easy to run out of
memory, in which case this tool will probably exit with a 'Segmentation fault'. You should
consider carefully whether a reduced set of atoms will meet your needs for lower costs.

OPTIONS


Options to specify input files:

-f [<.xtc/.trr/...>] (traj.xtc)
Trajectory: xtc trr cpt gro g96 pdb tng

-s [<.tpr/.gro/...>] (topol.tpr)
Structure+mass(db): tpr gro g96 pdb brk ent

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

Options to specify output files:

-o [<.xvg>] (eigenval.xvg)
xvgr/xmgr file

-v [<.trr/.cpt/...>] (eigenvec.trr)
Full precision trajectory: trr cpt tng

-av [<.gro/.g96/...>] (average.pdb)
Structure file: gro g96 pdb brk ent esp

-l [<.log>] (covar.log)
Log file

-ascii [<.dat>] (covar.dat) (Optional)
Generic data file

-xpm [<.xpm>] (covar.xpm) (Optional)
X PixMap compatible matrix file

-xpma [<.xpm>] (covara.xpm) (Optional)
X PixMap compatible matrix 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>
xvg plot formatting: xmgrace, xmgr, none

-[no]fit (yes)
Fit to a reference structure

-[no]ref (no)
Use the deviation from the conformation in the structure file instead of from the
average

-[no]mwa (no)
Mass-weighted covariance analysis

-last <int> (-1)
Last eigenvector to write away (-1 is till the last)

-[no]pbc (yes)
Apply corrections for periodic boundary conditions

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