Hello,<div><br></div><div>I need to combine several trajectories (.xtc) and energy file (.edr) pairs. In the end I need all the conformations of the trajectories and a specific energy value for each of them.</div><div><br>
</div><div><div>To combine two trajectories, I use trjcat [1] like this:</div><div><br></div><blockquote class="gmail_quote" style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex; ">
trjcat -f first.xtc second.xtc -o combined.xtc -cat</blockquote><div><br></div><div>Since I just need the conformations (the coordinates) and I do not care about "step" and "time," I guess this is okay.</div>
<div><br></div><div>To combine two energy files, it seems like I should use eneconv [2]. Unfortunately, there is not an argument like "-cat" for trjcat, which means that the tool will not include all energies from the input files in the output file ("In case of double time frames the one in the later file is used."). I should probably note that I do not need "Av. Energy" or "Sum Energy," I just need the energy frames in the energy files concatenated so that I can easily extract them and assign them to the correct conformations.</div>
</div><div><br></div><div>Any ideas?</div><div><br></div><div>Regards,</div><div>Martin.</div><div><br></div><div>[1] <a href="http://manual.gromacs.org/online/trjcat.html">http://manual.gromacs.org/online/trjcat.html</a></div>
<div>[2] <a href="http://manual.gromacs.org/online/eneconv.html">http://manual.gromacs.org/online/eneconv.html</a></div>