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<body class='hmmessage'><div style="text-align: left;"><br></div><br><br><br><hr id="stopSpelling">> From: X.Periole@rug.nl<br>> Subject: Re: [gmx-users] Problem to save xtc file in single precision in 2 fs intervals<br>> To: gmx-users@gromacs.org<br>> Date: Wed, 18 Jun 2008 15:58:38 +0200<br>> <br>> On Wed, 18 Jun 2008 10:54:56 -0300<br>> Alberto Sergio Garay <sgaray@fbcb.unl.edu.ar> wrote:<br>> > Hi<br>> > <br>> > <br>> > I' ve been working in a particular problem which needs to save my <br>> > trajectory in 2 fs intervals. The first 2ns of the trajectory was OK, but <br>> >after that gmxcheck showed me:<br>> > <br>> > <br>> > 2048.16 don't match (0.00219727, 0.00170898)<br>> > <br>> > 2048.40 don't match (0.00219727, 0.00170898)<br>> > <br>> > ...........................................................................<br>> > <br>> > <br>> > It looks as it is a precision problem. Doesn't it?<br>> <br>> you may want to change the units of the trajectory. It is ps by default<br>> but can be changed to fs using trjconv.<br><br>Changing the units has no effect on the precision, it will only shift<br>the decimal point.<br><br>There is no real problem here, except that your times are not very accurate.<br>I think this has little or no effect on most things you want to do with it.<br><br>Berk.<br><br><br>> <br>> > <br>> > I used 1 fs for integration time, and the run did not show any other error <br>> >message.<br>> > <br>> > Is there any way to correct this problem keeping the calculation in single <br>> >precision?<br>> > <br>> > Thanks in advance.<br>> > -- <br>> > Dr. Sergio Garay<br>> >Facultad de Bioquimica y Cs. Biológicas<br>> > Universidad Nacional del Litoral<br>> > Santa Fe - Argentina<br>> > C.C. 242 - Ciudad Universitaria - C.P. S3000ZAA<br>> > Argentina<br>> > Ph. +54 (342) 4575-213<br>> >Fax. +54 (342) 4575-221<br>> > <br>> > <br>> > <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 www interface <br>> >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>> XAvier Periole - PhD<br>> <br>> NMR & Molecular Dynamics Group<br>> University of Groningen<br>> The Netherlands<br>> http://md.chem.rug.nl/~periole<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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