<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">If you get this to work, you may still have problems as SPC and TIP3P have different geometries. A box of 216 waters is pretty easy to equilibrate; you could have this done for TIP3P in no time at all.<div><br></div><div><br><div><div>On Apr 16, 2010, at 4:46 AM, <a href="mailto:kecy_wu@sina.com">kecy_wu@sina.com</a> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p> Hello,I want to use spc216.gro and apply the tip3p.itp parameters, but it would make a mistake for the pre-processor "grompp" ,it said can't find HW atomtypes, the force file which I used is "<span lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">ffG<st1:chmetcnv w:st="on" unitname="a" sourcevalue="43" hasspace="False" negative="False" numbertype="1" tcsc="0">43a</st1:chmetcnv>1.itp". my tip3p.itp file is as follows:</span> </p><p> <em>[ moleculetype ]<br>; molname nrexcl<br>SOL 2</em></p><p><em>[ atoms ]<br>; id at type res nr residu name at name cg nr charge<br>#ifdef _FF_OPLS<br>1 opls_111 1 SOL OW 1 -0.834<br>2 opls_112 1 SOL HW1 1 0.417<br>3 opls_112 1 SOL HW2 1 0.417<br>#endif<br>#ifdef _FF_CHARMM<br>1 OT 1 SOL OW 1 -0.834<br>2 HT 1 SOL HW1 1 0.417<br>3 HT 1 SOL HW2 1 0.417<br>#endif<br>#ifdef _FF_GROMACS <br>1 OWT3 1 SOL OW 1 -0.834<br>2 HW 1 SOL HW1 1 0.417<br>3 HW 1 SOL HW2 1 0.417<br>#endif<br>#ifdef _FF_GROMOS96<br>1 OWT3 1 SOL OW 1 -0.834<br>2 HW 1 SOL HW1 1 0.417<br>3 HW 1 SOL HW2 1 0.417<br>#endif</em></p><p><em>#ifdef FLEXIBLE<br>[ bonds ]<br>; i j funct length force.c.<br>1 2 1 0.09572 502416.0 0.09572 502416.0 <br>1 3 1 0.09572 502416.0 0.09572 502416.0 <br> </em></p><p><em>[ angles ]<br>; i j k funct angle force.c.<br>2 1 3 1 104.52 628.02 104.52 628.02 </em></p><p><em>#else<br>[ settles ]<br>; i j funct length<br>1 1 0.09572 0.15139</em></p><p><em>[ exclusions ]<br>1 2 3<br>2 1 3<br>3 1 2<br>#endif</em></p><p>the version of the gromacs is 4.0.5.</p><div> <br class="khtml-block-placeholder"></div><p>Thank you for all your help !</p><div> <br class="khtml-block-placeholder"></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">--<span class="Apple-converted-space"> </span></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://lists.gromacs.org/mailman/listinfo/gmx-users">http://lists.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<span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">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></body></html>