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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