[gmx-users] Different Results with Different Platforms

Kelechi Okoroafor kvokoroa at g.syr.edu
Tue Oct 4 16:16:54 CEST 2016


Thank you very much, Mark, for your prompt response; it is highly appreciated.
My sincere apologies for the miscommunication in my initial post.

I meant to say that in performing several repetitions of simulations,
after approximately 200ns of total simulation time on (Stampede and my
school's) cluster, I observed some structures formed that have been
corroborated by other MD simulations as well as experiments.

However, these same simulations were repeated several times on both my
personal desktop computers and I did not observe the expected
structures after 200ns.

So the issue is not that the simulations are not exactly the same; it
is that the simulations are not giving physically reasonable results.


-- 
Best wishes,
Kelechi


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