Am 18.06.2015 16:55 schrieb "Jan Henning Peters" <[email protected]>: > > 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. None of the post-update / post-add script is run by default! (Except for tagging at the every end). To scale the potential update for a specific interaction, one needs to add the word "scale" to post-update list (inside the post_update tag (cg.non-bonded.inverse.post_update) in addition to the block Sikandar posted. The manual explains that on the pressure correction example. No need to modify the code for that!
Christoph > > 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. -- 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.
