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<br><br>> Date: Thu, 14 Jan 2010 14:20:48 +0100<br>> From: jochen@xray.bmc.uu.se<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] Error while pulling a settled tip4p water molecule<br>> <br>> Berk Hess wrote:<br>> > Hi,<br>> ><br>> > I don't understand why you got this error message.<br>> > Do you have two different types of water molecules with different <br>> > geometries?<br>> ><br>> > In that case Gromacs would give this error message, because currently only<br>> > one geometry is supported for settle, so you'll have to replace the others<br>> > by 3 normal constraints.<br>> Ah, all right. I have indeed a separate topology for the water used in <br>> the pulling (to be able to give it a different residue name). I have <br>> replaced the settle by 3 constraints and now everything works fine.<br><br>But if the you make the geometry identical, it should still work with settle,<br>since then the two settle geometries are identical.<br><br>Berk<br><br>> <br>> Thanks!<br>> <br>> Jochen<br>> <br>> <br>> ><br>> > Berk<br>> ><br>> > > Date: Thu, 14 Jan 2010 14:07:04 +0100<br>> > > From: jochen@xray.bmc.uu.se<br>> > > To: gmx-users@gromacs.org<br>> > > Subject: [gmx-users] Error while pulling a settled tip4p water molecule<br>> > ><br>> > > Hi,<br>> > ><br>> > > I am doing umbrella simulations of a water molecule, using complete<br>> > > tip4p molecules as pull groups (or alternatively using only the three<br>> > > masses of the tip4p as pull group). When doing so, mdrun exits with the<br>> > > error:<br>> > ><br>> > > -------------------------------------------------------<br>> > > Program mdrun, VERSION 4.0.5<br>> > > Source code file: constr.c, line: 841<br>> > ><br>> > > Fatal error:<br>> > > More than one settle type.<br>> > > Suggestion: change the least use settle constraints into 3 normal<br>> > > constraints.<br>> > > -------------------------------------------------------<br>> > ><br>> > > Does that mean that I cannot pull a settled water molecule? Actually I<br>> > > do not really understand the suggestions, "change the least use settle<br>> > > constraints into 3 normal constraints", why do I have to replace the<br>> > > settle constraint?<br>> > ><br>> > > Cheers,<br>> > > Jochen<br>> > ><br>> > ><br>> > > --<br>> > > ---------------------------------------------------<br>> > > Dr. Jochen Hub<br>> > > Molecular Biophysics group<br>> > > Dept. of Cell & Molecular Biology<br>> > > Uppsala University. Box 596, 75124 Uppsala, Sweden.<br>> > > Phone: +46-18-4714451 Fax: +46-18-511755<br>> > > ---------------------------------------------------<br>> > ><br>> > > --<br>> > > gmx-users mailing list gmx-users@gromacs.org<br>> > > http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> > > Please search the archive at http://www.gromacs.org/search before <br>> > posting!<br>> > > Please don't post (un)subscribe requests to the list. Use the<br>> > > www interface or send it to gmx-users-request@gromacs.org.<br>> > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br>> ><br>> > ------------------------------------------------------------------------<br>> > New Windows 7: Simplify what you do everyday. Find the right PC for <br>> > you. <http://windows.microsoft.com/shop><br>> <br>> <br>> -- <br>> ---------------------------------------------------<br>> Dr. Jochen Hub<br>> Molecular Biophysics group<br>> Dept. of Cell & Molecular Biology<br>> Uppsala University. Box 596, 75124 Uppsala, Sweden.<br>> Phone: +46-18-4714451 Fax: +46-18-511755<br>> ---------------------------------------------------<br>> <br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br> <br /><hr />New Windows 7: Find the right PC for you. <a href='http://windows.microsoft.com/shop' target='_new'>Learn more.</a></body>
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