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

Justin A. Lemkul jalemkul at vt.edu
Thu Jul 28 18:27:19 CEST 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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