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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 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><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 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: Simplify what you do everyday. <a href='http://windows.microsoft.com/shop' target='_new'>Find the right PC for you.</a></body>
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