[gmx-users] trjconv output at a specified time

[Liu Shiyong]

Hi,

I want to output a structure in a given time, for example , in step 1 during
minimization.

I tried the following command using dump:
trjconv -f r-l_1_oplsaa.minim_traj.trr -timestep 1 -o m.pdb  -s
r-l_1_oplsaa.input.tpr  -t0 0 -dump 1

But It didnot work.

Output msg:

Select a group: 2
Selected 2: 'Protein-H'
trn version: GMX_trn_file (single precision)
Reading frame       0 time  125.000
Back Off! I just backed up m.pdb to ./#m.pdb.1#
Last frame         19 time 2418.000

WARNING no output, trajectory ended at 2418


gcq#76: "Baseball Heroes Only" (P.J. Harvey)

Best

-- 
Shiyong Liu
Research Assistant
center for bioinformatics in the university of kansas
Lab: (785)864-1962
Email: syliu at ku.edu (shiyongliu at ku.edu or liushiyong at ku.edu)
Homepage: http://www.people.ku.edu/~syliu
Lab: http://vakser.bioinformatics.ku.edu/people
Phone: (785) 864-1962
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