Hi Sikandar, thank you for the answer. Unfortunately my first attempts with the scale (using the factor 0.7 you used in the example) have not really resulted in an improvement. Also, I should note that in the version of Votca I use (as mentioned, I'm using the development version), the scaling factor is not used by default - I had to add a call of "do_external postupd scale" to update_ibi_single.sh for the scaling to actually happen.
I'll continue trying other parameters and write an update if I find a solution. Regards, Jan -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
