Hi, <br><br>I want to output a structure in a given time, for example , in step 1 during minimization.<br><br>I tried the following command using dump:<br>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 <br clear="all">
<br>But It didnot work.<br><br>Output msg:<br><br>Select a group: 2<br>Selected 2: 'Protein-H'<br>trn version: GMX_trn_file (single precision)<br>Reading frame 0 time 125.000<br>Back Off! I just backed up m.pdb to ./#m.pdb.1#<br>
Last frame 19 time 2418.000<br><br>WARNING no output, trajectory ended at 2418<br><br><br>gcq#76: "Baseball Heroes Only" (P.J. Harvey)<br><br>Best<br><br>-- <br>Shiyong Liu<br>Research Assistant<br>center for bioinformatics in the university of kansas<br>
Lab: (785)864-1962<br>Email: <a href="mailto:syliu@ku.edu">syliu@ku.edu</a> (<a href="mailto:shiyongliu@ku.edu">shiyongliu@ku.edu</a> or <a href="mailto:liushiyong@ku.edu">liushiyong@ku.edu</a>)<br>Homepage: <a href="http://www.people.ku.edu/~syliu">http://www.people.ku.edu/~syliu</a><br>
Lab: <a href="http://vakser.bioinformatics.ku.edu/people">http://vakser.bioinformatics.ku.edu/people</a><br>Phone: (785) 864-1962