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. Could you please send your whole input folder where you run the simulation (excluding the step_???) directly to [email protected] ?
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 > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To view this discussion on the web visit > https://groups.google.com/d/msg/votca/-/tAx_L3AXDzkJ. > > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
