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Hi,<br><br>Another question, just to be sure.<br>Have you actually checked that the other code really gets the distances<br>right up to 1e-12?<br><br>Berk<br><br>> Date: Thu, 5 Feb 2009 12:03:21 -0600<br>> From: dmobley@gmail.com<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] shake for water<br>> <br>> All,<br>> <br>> A quick question on constraints... I'm using TIP4P-Ew in gromacs 3.3.2<br>> and am concerned with reproducing energies from another code very<br>> precisely for several specific snapshots. I am doing a zero-step mdrun<br>> of a setup with one small molecule and two tip4p-ew water molecules.<br>> <br>> Anyway, I have set the shake tolerance to 1e-12 in the mdp file, but<br>> to my surprise the internal water distances are good only to 1e-06 and<br>> 1e-07. Is this expected behavior? Note that I am running in double<br>> precision. I assumed that, er, the distances should converge to the<br>> shake tolerance.<br>> <br>> Thanks,<br>> David<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.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 />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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