<div class="gmail_extra">I'm pretty sure .cpt files don't store velocity information. Try using a trr file instead.</div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Apr 23, 2012 at 4:40 AM, Ignacio Fernández Galván <span dir="ltr"><<a href="mailto:jellby@yahoo.com" target="_blank">jellby@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi all,<br>
<br>
I'm trying to get a .gro file with velocities. This command line works in 4.5.3:<br>
<br>
$ trjconv -f file.cpt -s file.tpr -o file.gro -pbc mol -center -boxcenter zero -ur compact -ndec 6<br>
<br>
But in 4.5.5 the output .gro file is written without the velocities, even though the -vel option is listed as "yes" in the terminal.<br>
<br>
Has this been changed on purpose? Is there a way to get the old behaviour?<br>
<br>
If you wonder why I want this, I want to continue a simulation where the coordinates of a frozen part of the system are slightly changed, so I need a file with coordinates and velocities, and then modify the coordinates.<br>
<br>
Thanks,<br>
Ignacio<br>
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</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br>Alex Marshall<div>M.Sc. Candidate</div><div>Department of Applied Mathematics</div><div>The University of Western Ontario</div><br>
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