Ya I found that the new trajectory is saved with name traj.trr and traj.xtc ... and I remember I saved the new tpr file as next.tpr..<div><br></div><div>Now I want to merge the two trajectories and the two .tpr files... I found trjcat can be used ... I used the following command: -</div>
<div><br></div><div>trjcat -f1 md_0_1.xtc -f2 traj.xtc -o trjout.xtc</div><div><br></div><div>but its giving error ..</div><div><br></div><div>Can u tell me how to merge both the .tpr and .xtc files<br><br><div class="gmail_quote">
On Fri, Feb 11, 2011 at 3:34 AM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div text="#000000" bgcolor="#ffffff"><div class="im">
On 11/02/2011 8:10 PM, bharat gupta wrote:
<blockquote type="cite"><span style="border-collapse:collapse;font-family:arial,sans-serif;font-size:13px">Hi,
<div><br>
</div>
<div>I extended by 3ns simulation by 2 more ns ... i.e total 5
ns but the .xtc file shows only the 3ns trajectories and after
checking the md.log file , its showing that it completed those
2 ns steps also... then how can I get the trajectory for those
2ns ... I used the following commands for extending the
simulation ...</div>
<div><br>
</div>
<div>
<div>tpbconv -s previous.tpr -extend timetoextendby -o
next.tpr</div>
<div>mdrun -s next.tpr -cpi previous.cpt</div>
</div>
</span></blockquote>
<br></div>
I do not understand how the next.log can show "that it completed
those 2 ns steps also".<br>
<br>
The old .xtc files will probably have been renamed. Exactly what
name varies with GROMACS version.<br>
<br>
Mark<br>
</div>
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