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

[Justin A. Lemkul]

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

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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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