Thank you so much.<br><br><br><div class="gmail_quote">On Jan 30, 2008 2:57 AM, Tsjerk Wassenaar <<a href="mailto:tsjerkw@gmail.com">tsjerkw@gmail.com</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi Myunggi Yi,<br><div class="Ih2E3d"><br>><br>> Mixing force fields is an intrinsically bad idea. See<br>> <a href="http://wiki.gromacs.org/index.php/Parameterization" target="_blank">http://wiki.gromacs.org/index.php/Parameterization</a><br>
><br><br></div>I second that...<br><div class="Ih2E3d"><br>> > Is it possible to turn off dihedral energy (proper and improper) for a<br>> > certain molecule?<br>> > If yes, then how can I do this?<br>
><br>> Comment out these parts of your topology file.<br>><br><br></div>You can do this easily by enclosing the dihedral section with an<br>#ifdef ... #endif block, and use a control #define statement upstream<br>
of it:<br><br>#define INCLUDE_DIHEDRALS<br><br>#ifdef INCLUDE_DIHEDRALS<br>[ dihedrals ]<br>...<br>...<br>...<br>#endif<br><br>This even allows you to control it through the .mdp file, including the line<br><br>define = -DINCLUDE_DIHEDRALS<br>
<br>Hope it helps,<br><br>Tsjerk<br><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>
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<br>MYUNGGI YI<br>==================================<br>KLB 419<br>Institute of Molecular Biophysics<br>Florida State University<br>Tallahassee, FL 32306<br><br>Office: (850) 645-1334<br><a href="http://www.scs.fsu.edu/~myunggi">http://www.scs.fsu.edu/~myunggi</a>