[gmx-users] Different results from identical tpr after MD

[Justin A. Lemkul]

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

-- 
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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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