On 25/09/12 15:34, Victor Ruehle wrote:
For me the tutorial seems to run smoothly so far. What worries me a
bit in your case is the magnitude of the CG-CG potential.
It worried me too.
Could you
please send your whole input folder where you run the simulation
(excluding the step_???) directly to [email protected] ?
Sure, thanks!!
Massimo
I cannot comment on Adress, but Christoph or Sebastian should know more.
Thanks,
Victor
2012/9/25 massimo sandal <[email protected]>:
the potentials indeed looks a bit funny. I'm currently running the
tutorial to verify everything is correct in there. Will get back to
you later.
Thanks!
As a general remark, very different potentials can lead to almost
identical RDFs. When we did the simulations, the RDF looked great
after 5-10 iterations, but then it took another ~200 to get to its
final shape.
I suspected that, yet previous tests I did (I was using my own water
simulations instead of the tutorial, with basically identical results)
showed that the final shape is indeed the same. I am still running the IBI
tutorial, will report you as soon as it finishes. So far we are at step_125
and it still looks more of the same :)
I wonder how much potential discrepancies would affect AdResS simulations
(that are my final aim).
Thanks,
Massimo
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