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NAME

       g_nmens - generates an ensemble of structures from the normal modes

       VERSION 4.0.1

SYNOPSIS

       g_nmens  -v  eigenvec.trr  -e eigenval.xvg -s topol.tpr -n index.ndx -o
       ensemble.xtc -[no]h -nice int -[no]xvgr -temp real -seed int  -num  int
       -first int -last int

DESCRIPTION

         g_nmens  generates  an  ensemble  around  an  average  structure in a
       subspace which is defined by a set of normal modes (eigenvectors).  The
       eigenvectors  are assumed to be mass-weighted.  The position along each
       eigenvector  is  randomly  taken  from  a  Gaussian  distribution  with
       variance kT/eigenvalue.

       By  default  the  starting eigenvector is set to 7, since the first six
       normal modes are the translational and rotational degrees of freedom.

FILES

       -v eigenvec.trr Input
        Full precision trajectory: trr trj cpt

       -e eigenval.xvg Input
        xvgr/xmgr file

       -s topol.tpr Input
        Structure+mass(db): tpr tpb tpa gro g96 pdb

       -n index.ndx Input, Opt.
        Index file

       -o ensemble.xtc Output
        Trajectory: xtc trr trj gro g96 pdb

OTHER OPTIONS

       -[no]hno
        Print help info and quit

       -nice int 19
        Set the nicelevel

       -[no]xvgryes
        Add specific codes (legends etc.) in the  output  xvg  files  for  the
       xmgrace program

       -temp real 300
        Temperature in Kelvin

       -seed int -1
        Random seed, -1 generates a seed from time and pid

       -num int 100
        Number of structures to generate

       -first int 7
        First eigenvector to use (-1 is select)

       -last int -1
        Last eigenvector to use (-1 is till the last)

SEE ALSO

       gromacs(7)

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

                                Thu 16 Oct 2008                     g_nmens(1)