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The oscilations in pressure are different, they are much bigger for an integration time of 0.0001than for integration times of 0.001 or 0.0005.<br><br><div>> Date: Thu, 28 Jul 2011 12:27:19 -0400<br>> From: jalemkul@vt.edu<br>> To: gmx-users@gromacs.org<br>> Subject: Re: [gmx-users] limit in reducing time step for integration<br>> <br>> <br>> <br>> Marķa Paula Longinotti wrote:<br>> > Hi,<br>> > <br>> > I have been making some tests reducting the time step for the <br>> > integration with md in the grompp.mdp file and observed that obtained <br>> > results differ when the time step is 0.0001 from those obtained for time <br>> > steps 0.0005 and 0.001.<br>> > Do you have any idea of which can be the problem?<br>> <br>> Can you please be more specific about the nature of the differences you see?<br>> <br>> -Justin<br>> <br>> -- <br>> ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> MILES-IGERT Trainee<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]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://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists<br></div> </div></body>
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