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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>The triclinic case shows a systematic looking difference between x/y and z.<br>But here x and y are really identical, so they will always stay identical.<br>The magnitude of the effect is very small though.<br>I would not worry about it.<br><br>I don't think it is worth putting more effort into, since it has been fixed for 4.0.<br><br>Berk.<br></div><br><hr id="stopSpelling">> Date: Thu, 24 Jul 2008 14:55:24 -0400<br>> From: chris.neale@utoronto.ca<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] box size changing during isotropic pressure coupling<br>> <br>> >Here tau_p=4, which is already quite large.<br>> >But there are no "real" problems in the system, the results should be fine.<br>> >But the relative ling tau_p might be the reason for the strange scaling.<br>> >This would make the scaling factor always close to 1 plus or minus one bit.<br>> >I have not done the binary math, so I can not see if somehow this would<br>> >make numbers slightly below 20 scale down and above 20 scale up.<br>> <br>> While this makes some sense, the triclinic box data that I have posted <br>> http://www.pomeslab.com/CN_GromacsPost_071808.html (bottom of page)<br>> suggests that there is no such split at 20 nm but that this may be more of an X+Y vs Z issue.<br>> <br>> David mentioned that the website was not available? Sorry, it does appear to be visible now though.<br>> Please let me know if you can not see the images and I will post them to photobucket or some such site.<br>> <br>> Thanks again,<br>> Chris.<br>> <br>> <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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