回复:Re: [gmx-users] potential energy of specific group
taojinwuhan at sohu.com
taojinwuhan at sohu.com
Mon Aug 6 10:36:36 CEST 2007
<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:leafyoung at yahoo.com">Yang Ye</a> <br /><strong>To:</strong> <a href="mailto:gmx-users at gromacs.org">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:taojinwuhan at sohu.com">taojinwuhan at sohu.com</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 />> 我积分，我得奖，天天乐透！<br />> <<a href="http://goto.mail.sohu.com/goto.php3?code=mailadt-ta1">http://goto.mail.sohu.com/goto.php3?code=mailadt-ta1</a>><br />> *用搜狗拼音写邮件，体验更流畅的中文输入>><br />> <<a href="http://goto.mail.sohu.com/goto.php3?code=mailadt-ta">http://goto.mail.sohu.com/goto.php3?code=mailadt-ta</a>><br />><br />> ------------------------------------------------------------------------<br />><br />> _______________________________________________<br />> gmx-users mailing list <a href="mailto:gmx-users at gromacs.org">gmx-users at gromacs.org</a><br />> <a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br />> Please search the archive at <a href="http://www.gromacs.org/search">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 href="mailto:gmx-users-request at gromacs.org">gmx-users-request at gromacs.org</a>.<br />> Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br /><br />_______________________________________________<br />gmx-users mailing list <a href="mailto:gmx-users at gromacs.org">gmx-users at gromacs.org</a><br /><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br />Please search the archive at <a href="http://www.gromacs.org/search">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 href="mailto:gmx-users-request at gromacs.org">gmx-users-request at gromacs.org</a>.<br />Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a><br /></p></blockquote>
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