[gmx-users] limit in reducing time step for integration

[María Paula Longinotti]

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: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> 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
> 
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