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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>I think there is no problem at all.<br>The step 0.002 ps is so small that it can no longer accurate be stored<br>in a single precision time variable.<br>So there is nothing to worry about.<br><br>For this reason we should convert the time variables in Gromacs <br>trajectories to double precision, but that would make all current<br>formats incompatible.<br><br>Berk.<br><br></div><br><hr id="stopSpelling">> Date: Wed, 4 Jun 2008 07:58:11 -0400<br>> From: jalemkul@vt.edu<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] Rte: I can't understand gmxcheck output "don't match ..."<br>> <br>> <br>> The output is telling you that gmxcheck is finding an interval that does not<br>> match what it is expecting. Did you assemble this trajectory from other<br>> pieces, and if so, how? You might also find this thread informative, there are<br>> several suggestions there as to how such things occur:<br>> <br>> http://www.gromacs.org/pipermail/gmx-users/2008-May/033814.html<br>> <br>> -Justin<br>> <br>> Quoting Alberto Sergio Garay <sgaray@fbcb.unl.edu.ar>:<br>> <br>> > Hi<br>> ><br>> > I was checking a xtc file with gmxcheck (without any option) and I<br>> > obtained some<br>> > information which I could not understand:<br>> ><br>> > Reading frame 80 time 2100.160<br>> > Timestep at t=2100.16 don't match (0.00219727, 0.00170898)<br>> > reading frame 200 time 2100.400<br>> > Timestep at t=2100.4 don't match (0.00219727, 0.00170898)<br>> > reading frame 300 time 2100.600<br>> > Timestep at t=2100.64 don't match (0.00219727, 0.00170898)<br>> > ..........................................................<br>> ><br>> > What does these pairs of number mean at the end of each row (between<br>> > parenthesis)?<br>> ><br>> > Can I fix this problem?<br>> ><br>> > Any suggestion would be appreciated.<br>> ><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<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>> <br>> <br>> <br>> ========================================<br>> <br>> Justin A. Lemkul<br>> Graduate Research Assistant<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul@vt.edu | (540) 231-9080<br>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/<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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