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Hi,<br><br>In the dihedraltypes section (or any types section), redefining parameters<br>for the same atom types generates a warning (saying it will use the last)<br>and halts grompp, unless you use the -maxwarn option.<br>For CHARMM there will be an exception to this rule in the next release.<br><br>But I guess you don't mean defining parameters, but interactions<br>in the [ dihedrals ] section. Any interactions listed there are added.<br>If you add an interaction twice, you get double the potential<br>(without warning).<br><br>Berk<br><br><hr id="stopSpelling">From: dommert@icp.uni-stuttgart.de<br>Date: Fri, 16 Apr 2010 12:20:11 +0200<br>To: gmx-users@gromacs.org<br>Subject: [gmx-users] Dihedral potentials<br><br>
Hello,<div><br></div><div> I have a question regarding the dihedral section in a topology file. If I define two parameters sets for the same dihedral, are the energies added up or is the first one replaced by the second one ? Unfortunately there is no sentence in the manual regarding this.</div><div><br></div><div>Cheers,</div><div><br></div><div>Flo</div><div><br></div><div><br><div>
<span class="ecxApple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><span class="ecxApple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><div style=""><span class="ecxApple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><div style=""><span class="ecxApple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><div style=""><span class="ecxApple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><div style=""><div><div style=""><div style=""><div style=""><div style=""><div>--</div><div>Florian Dommert</div><div>Dipl.-Phys.<br><br>Institute for Computational Physics<br><br>University Stuttgart<br><br>Pfaffenwaldring 27<br>70569 Stuttgart<br><br>Phone: +49(0)711/685-6-3613<br>Fax: +49-(0)711/685-6-3658 <br><br>EMail: <a href="mailto:dommert@fias.uni-frankfurt.de">dommert@icp.uni-stuttgart.de</a><br>Home: <a href="http://fias.uni-frankfurt.de/%7Esimbio/Florian_Dommert">http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert</a></div></div></div></div></div></div></div></span></div></span></div></span></div></span></span>
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