[gmx-users] trjconv not able to generated output
Sergio Manzetti
sergio.manzetti at fjordforsk.no
Fri Sep 8 15:45:05 CEST 2017
Hi, I have tried several ways to get the last frame from the output xtc using gmx trjconv, like:
sem at Fjordforsk:/media/sem/HDD3/files/sims/BPRP/5$ gmx trjconv -f traj_c -o confout.gro -b 2000 -e 2000
:-) GROMACS - gmx trjconv, VERSION 5.1.2 (-:
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Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner
Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff
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GROMACS: gmx trjconv, VERSION 5.1.2
Executable: /usr/bin/gmx
Data prefix: /usr
Command line:
gmx trjconv -f traj_c -o confout.gro -b 2000 -e 2000
Will write gro: Coordinate file in Gromos-87 format
Reading file topol.tpr, VERSION 5.1.2 (single precision)
Reading file topol.tpr, VERSION 5.1.2 (single precision)
Select group for output
Group 0 ( System) has 50510 elements
Group 1 ( DNA) has 1333 elements
Group 2 ( NA) has 71 elements
Group 3 ( CL) has 31 elements
Group 4 ( PRB) has 28 elements
Group 5 ( Ion) has 102 elements
Group 6 ( NA) has 71 elements
Group 7 ( CL) has 31 elements
Group 8 ( PRB) has 28 elements
Group 9 ( Other) has 28 elements
Group 10 ( NA) has 71 elements
Group 11 ( CL) has 31 elements
Group 12 ( PRB) has 28 elements
Group 13 ( Water) has 49047 elements
Group 14 ( SOL) has 49047 elements
Group 15 ( non-Water) has 1463 elements
Group 16 ( Water_and_ions) has 49149 elements
Select a group: 15
Selected 15: 'non-Water'
Reading frame 0 time 2000.000
Precision of traj_c.xtc is 0.001 (nm)
Using output precision of 0.001 (nm)
Back Off! I just backed up confout.gro to ./#confout.gro.1#
Last frame 0 time 2000.000
however, something is wrong with the trajectory, even tried the xtc, same problem there. There seems to be enough frames, but they don't "appear" after the selection of groups.
How can I repair or check a trajectory?
Sergio Manzetti
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