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Hi,<br><br>The manual is incorrect, settle takes one atom index.<br>I guess this was wishfull thinking on my part.<br>Settle does use three atoms, I don't like the current format. <br>Also there is the hidden restriction that with domain decomposition<br>all three atoms involved in settle should be in the same charge group.<br><br>Berk<br><br><br>> Date: Tue, 20 Oct 2009 12:09:03 +0200<br>> From: erikm@xray.bmc.uu.se<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] Erroneously documented [ settles ] directive<br>> <br>> Hi users,<br>> <br>> I note that in the manual the [ settles ] directive is said to have <br>> three atom indices (Table 5.5 in my version of the manual). In practice, <br>> and at the end of the Constraints section in the manual, only one atom <br>> index is provided. Am I misunderstanding the table, or is this a <br>> discrepancy in the manual?<br>> <br>> -- <br>> -----------------------------------------------<br>> Erik Marklund, PhD student<br>> Laboratory of Molecular Biophysics,<br>> Dept. of Cell and Molecular Biology, Uppsala University.<br>> Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>> phone: +46 18 471 4537 fax: +46 18 511 755<br>> erikm@xray.bmc.uu.se http://xray.bmc.uu.se/molbiophys<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 />What can you do with the new Windows Live? <a href='http://www.microsoft.com/windows/windowslive/default.aspx' target='_new'>Find out</a></body>
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