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.
> Date: Thu, 28 Jul 2011 12:27:19 -0400 > From: [email protected] > To: [email protected] > Subject: Re: [gmx-users] limit in reducing time step for integration > > > > María Paula Longinotti wrote: > > Hi, > > > > I have been making some tests reducting the time step for the > > integration with md in the grompp.mdp file and observed that obtained > > results differ when the time step is 0.0001 from those obtained for time > > steps 0.0005 and 0.001. > > Do you have any idea of which can be the problem? > > Can you please be more specific about the nature of the differences you see? > > -Justin > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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