[gmx-users] Fatal error

s lal badshah shahbiochemist at yahoo.com
Wed Jul 8 00:17:22 CEST 2009


Hi gromacs users,

the other fatal error which is produces from my last year data is:
syed at linux-g1cj:~/Desktop/283> g_rms -s em.tpr -f md283.trr -o md283-rmsd.xvg
                         :-)  G  R  O  M  A  C  S  (-:

                   GROningen MAchine for Chemical Simulation

                            :-)  VERSION 3.0.5  (-:

       Copyright (c) 1991-2001, University of Groningen, The Netherlands
         This program is free software; you can redistribute it and/or
          modify it under the terms of the GNU General Public License
         as published by the Free Software Foundation; either version 2
             of the License, or (at your option) any later version.

                                :-)  g_rms  (-:

Option     Filename  Type          Description
------------------------------------------------------------
  -s         em.tpr  Input         Structure+mass(db): tpr tpb tpa gro g96 pdb
  -f      md283.trr  Input         Generic trajectory: xtc trr trj gro g96 pdb
 -f2       traj.xtc  Input, Opt.   Generic trajectory: xtc trr trj gro g96 pdb
  -n      index.ndx  Input, Opt.   Index file
  -o md283-rmsd.xvg  Output        xvgr/xmgr file
-mir    rmsdmir.xvg  Output, Opt.  xvgr/xmgr file
  -a      avgrp.xvg  Output, Opt.  xvgr/xmgr file
-dist rmsd-dist.xvg  Output, Opt.  xvgr/xmgr file
  -m       rmsd.xpm  Output, Opt.  X PixMap compatible matrix file
-bin       rmsd.dat  Output, Opt.  Generic data file
 -bm       bond.xpm  Output, Opt.  X PixMap compatible matrix file

      Option   Type  Value  Description
------------------------------------------------------
      -[no]h   bool     no  Print help info and quit
      -[no]X   bool     no  Use dialog box GUI to edit command line options
       -nice    int     19  Set the nicelevel
          -b   time     -1  First frame (ps) to read from trajectory
          -e   time     -1  Last frame (ps) to read from trajectory
         -dt   time     -1  Only use frame when t MOD dt = first time (ps)
         -tu   enum     ps  Time unit: ps, fs, ns, us, ms, s, m or h
      -[no]w   bool     no  View output xvg, xpm, eps and pdb files
       -what   enum   rmsd  Structural difference measure: rmsd, rho or rhosc
    -[no]pbc   bool    yes  PBC check
    -[no]fit   bool    yes  Fit to reference structure
       -prev    int      0  Compare with previous frame
  -[no]split   bool     no  Split graph where time is zero
       -skip    int      1  Only write every nr-th frame to matrix
      -skip2    int      1  Only write every nr-th frame to matrix
        -max   real     -1  Maximum level in comparison matrix
        -min   real     -1  Minimum level in comparison matrix
       -bmax   real     -1  Maximum level in bond angle matrix
       -bmin   real     -1  Minimum level in bond angle matrix
    -nlevels    int     80  Number of levels in the matrices

Reading file em.tpr, VERSION 3.3.1 (single precision)
Fatal error: reading tpx file (em.tpr) version 40 with version 20 program

So now whats the main problem with this data:

Regards,    LAL BADSHAH 



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