For some of the cases, all the .tpr files contain the same information except the coupling temperature. Isn't it elegant to add one more option for the specification of a list of temperatures for REMD simulation and incorporate all the information into a unique .tpr file?<br>
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<div class="gmail_quote">2008/12/2 Yang Ye <span dir="ltr"><<a href="mailto:leafyoung@yahoo.com">leafyoung@yahoo.com</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">each tpr contains only one temperature.<br>
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<div class="Wj3C7c"><br>On Tue, Dec 2, 2008 at 1:29 PM, Lee Soin <<a href="mailto:nomadoro@gmail.com">nomadoro@gmail.com</a>> wrote:<br>> Hi, everyone!<br>> There's something that I'm not clear about REMD in gromacs. Since all the<br>
> inputs are unified into a unique .tpr file, why should the REMD options<br>> -multi and -replex be sprcified as mdrun arguments instead of being<br>> integrated into the same .tpr file?<br>><br>> --<br>> Sun Li<br>
> Department of Physics<br>> Nanjing University, China<br>><br></div></div>
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> Please search the archive at <a 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 href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
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<div class="Wj3C7c">_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a 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 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 href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br></div></div></blockquote></div><br><br clear="all"><br>-- <br>Sun Li<br>Department of Physics<br>
Nanjing University, China<br>