<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
<div>Thanks!</div>I am enclosing the piece of the topology file (2607 is the first line after the<div>[dihedrals] heading:</div><div><br class="webkit-block-placeholder"></div><div><div> 342 97 98 105 3 0.62760 1.88280 0.00000 -2.51040 0.0000 0.0000</div><div> 342 97 323 324 3 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000</div><div> 342 97 323 327 3 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000</div><div><br class="webkit-block-placeholder"></div><div>[ dihedrals ] </div><div>; ai aj ak al funct c0 c1 c2 c3 c4 c5 </div><div> 2 5 1 25 1 8.36800 0.00000 -8.36800 0.00000 0.0000 0.0000</div><div> 1 4 5 6 1 87.86400 0.00000 -87.86400 0.00000 0.0000 0.0000</div><div> 8 11 7 27 1 8.36800 0.00000 -8.36800 0.00000 0.0000 0.0000</div><div> 7 10 11 12 1 87.86400 0.00000 -87.86400 0.00000 0.0000 0.0000</div><div> 36 113 109 110 1 8.36800 0.00000 -8.36800 0.00000 0.0000 0.0000</div><div> 109 112 113 114 1 87.86400 0.00000 -87.86400 0.00000 0.0000 0.0000</div><div><br class="webkit-block-placeholder"></div><div>Regards,</div><div><br><div> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div>----------------------------------------------------------------------------</div><div>Dr. Goran Krilov Tel. (617) 552-8927 </div><div>Assistant Professor Fax (617) 552-2705 </div><div>Department of Chemistry E-mail: <a href="mailto:goran.krilov@bc.edu">goran.krilov@bc.edu</a> </div><div>Boston College </div><div>Merkert Center, 2609 Beacon St</div><div>Chestnut Hill, MA 02467</div><div>-----------------------------------------------------------------------------</div><br class="Apple-interchange-newline"></span> </div><br><div><div>On Mar 5, 2008, at 6:11 PM, Mark Abraham wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Goran Krilov wrote:</div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Hi,</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">I am trying to build a topology file for a polymer, and I am receiving</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">the error: Fatal error:</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">[ file "pvp.top", line 2607 ]:</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-converted-space"> </span>Proper Dih. multiplicity can not be perturbed -8.368000!=0.000000</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">However, the line in question actually contains the first if improper dihedral</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">angles that are defined as propers under the OPLS convention.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Any ideas as to what may be wrong are greatly appreciated.</div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">You've got the formatting of the file wrong. Please include this line and several lines around it in your post if you want useful feedback.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Mark</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">gmx-users mailing list<span class="Apple-converted-space"> </span><a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Please search the archive at <a href="http://www.gromacs.org/search">http://www.gromacs.org/search</a> before posting!</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">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">gmx-users-request@gromacs.org</a>.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php">http://www.gromacs.org/mailing_lists/users.php</a></div> </blockquote></div><br></div></div></body></html>