Hi Michael,<br><br>I have a modified version of trjconv to extract velocities from a .trr and write them to a .xtc file. You can send me a mail off-list if you're interested.<br><br>Best,<br><br>Tsjerk<br><br><div><span class="gmail_quote">
On 10/4/07, <b class="gmail_sendername"><a href="mailto:mdaf@sina.com">mdaf@sina.com</a></b> <<a href="mailto:mdaf@sina.com">mdaf@sina.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi: <br>I am involving in a project to analyse the vibrational spectrum of a peptide. i am trying to do covariance analysis with the velocity data in a .trr file using g_covar, since it doesn't take velocity by default, my plan is to output that in a human readable file and swat that with the coordinate data, but the program wouldn't take human readable input either. it is there a easy way to translate the data back to .trr format or it is there a different way to do this task?
<br><br>many thanks <br>regards <br>Michael <br><br>
<br>
-------------------------------------------------------------------<br>
快来参加博狂终级PK，IPod Nano等你来拿！( <a href="http://d1.sina.com.cn/sina/limeng3/mail_zhuiyu/2007/mail_zhuiyu_20070918.html" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">http://d1.sina.com.cn/sina/limeng3/mail_zhuiyu/2007/mail_zhuiyu_20070918.html
</a> )<br>
<br>
===================================================================<br>
注册新浪2G免费邮箱（<a href="http://mail.sina.com.cn/" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">http://mail.sina.com.cn/</a>）<br>_______________________________________________<br>gmx-users mailing list
<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://www.gromacs.org/mailman/listinfo/gmx-users" target="_blank">
http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>Please search the archive at <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search
</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the<br>www interface or send it to <a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:gmx-users-request@gromacs.org">
gmx-users-request@gromacs.org</a>.<br>Can't post? Read <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php
</a><br></blockquote></div><br><br clear="all"><br>-- <br>Tsjerk A. Wassenaar, Ph.D.<br>Junior UD (post-doc)<br>Biomolecular NMR, Bijvoet Center<br>Utrecht University<br>Padualaan 8 <br>3584 CH Utrecht<br>The Netherlands<br>
P: +31-30-2539931 <br>F: +31-30-2537623