<p> </p><blockquote dir="ltr" style="padding-right: 0px; padding-left:
5px; font: 9pt 宋体; margin-left: 10px; border-left: #000000 2px solid;
margin-right: 0px"><div style="font: 9pt 宋体">----- 原文 ----- </div><div
style="font: 9pt 宋体">Dear Yang Ye</div><div style="font: 9pt 宋体">Thank you very
much for your advice! </div><div style="font: 9pt 宋体">Is any special
requirement for this mdp file in step 2 when I make a tpr file?</div><div
style="font: 9pt 宋体">Best regards!</div><div style="font: 9pt 宋体">Paul</div><br
/><strong>From:</strong> <a href="mailto:[EMAIL PROTECTED]">Yang Ye</a> <br
/><strong>To:</strong> <a href="mailto:[email protected]";>Discussion list
for GROMACS users</a> <br /><strong>Subject:</strong> Re: [gmx-users] potential
energy of specific group<br /><strong>Sent:</strong> Sun Aug 05 21:47:55 CST
2007<br /><p><br /><br /><br />Hi,<br /><br />You shall<br /><br />1. Extract
the protein coordinates (use trjconv and select groups) from<br />your
trajectory file (.xtc).<br />2. Make a .tpr file which only contains
protein.<br />3. Use mdrun -rerun to process the trajectory file obtained from
1.<br /><br />Regards,<br />Yang Ye<br /><br />On 8/5/2007 4:28 PM, <a
href="mailto:[EMAIL PROTECTED]">[EMAIL PROTECTED]</a> wrote:<br />><br
/>> Hi all,<br />><br />> I am a freshman in using gromacs. According
to my unstanding, the<br />> "potential" in g_energy<br />><br
/>> indicates the system's potential energy. Now I want to know the<br
/>> potential energy of a specific<br />><br />> group, such as the
protein. How should I get it? Could anybody give me<br />> any help ? Thanks
a lot!<br />><br />> Paul<br />><br />><br />><br />>
------------------------------------------------------------------------<br
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