There's also an option "freezegrps". When should this be used?<br><br>
<div class="gmail_quote">2009/2/23 Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span><br>
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<div class="Ih2E3d"><br><br>Lee Soin wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hello, all!<br>Which option in .mdp file is used to specify position restraint and the corresponding force constant?<br>
<br></blockquote><br></div>In your topology, you should have something like:<br><br>#ifdef POSRES<br>#include "posre.itp"<br>#endif<br><br>The posre.itp file contains force constants; in the .mdp file you can "define = -DPOSRES"<br>
<br>-Justin<br><br>
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<div class="Ih2E3d">-- <br>Sun Li<br>Department of Physics<br>Nanjing University, China<br><br><br></div>------------------------------------------------------------------------<br><br>_______________________________________________<br>
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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></blockquote><br>-- <br>========================================<br><br>Justin A. Lemkul<br>
Graduate Research Assistant<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]<a href="http://vt.edu/" target="_blank">vt.edu</a> | (540) 231-9080<br><a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
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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 www interface or send it to <a href="mailto:gmx-users-request@gromacs.org" target="_blank">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></blockquote></div><br><br clear="all"><br>-- <br>Sun Li<br>Department of Physics<br>
Nanjing University, China<br>