bipin singh wrote:
Hi all,
I am really surprised to see different results from two identical md
simulation. I have used identical tpr files for the mdrun (for 50ns) and
after the completion of the md job I found that the results from the
identical runs is totally different.
To further confirm this, I have converted both the input tpr to mdp
using gmxdump and diff the two files and found that the mdp is identical.
Please let me know what can be the reason of this behaviour. I know that
it is unexpected and even I can't believe how can it be possible.
It is not unexpected at all. Please consult:
http://www.gromacs.org/Documentation/Terminology/Reproducibility
-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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