Dear Christoph, Thank you for the clarification choosing the scaling factor.
The very curious thing is the word "During". How do I tune it up DURING the ibi. I mean if the step is 100, the pressure still does not converge, how can I rerun the ibi from 100 steps after tuning the scaling factor. Thank you. Best regards, Changwoon Jang On Tue, May 17, 2016 at 8:44 PM, Christoph Junghans <[email protected]> wrote: > 2016-05-17 15:20 GMT-06:00 Chang Woon Jang <[email protected]>: > > Dear VOTCA, > > > > > > In Votca manual of 7.4.1, it says "in order to get the correct > pressure, > > it can become necessary to tune the scaling factor f during the iterative > > process." > > > > I do not understand how to tune the scaling factor during the > iterative > > process and how to choose right scaling factor. > > > > > > Would you please give me a hint? I just chose the 0.0003 from spce > > ibi_pressure example. > That is art! A too big factor will screw up your structure, too small > factor and the pressure will not converge. > I would start with 1.0 and work your way down. Water is a special case > due to its high pressure fluctuations in the simulation. > > Christoph > > > > Thank you. > > > > Best regards, > > Changwoon Jang > > > > -- > > 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 https://groups.google.com/group/votca. > > For more options, visit https://groups.google.com/d/optout. > > > > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > 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 https://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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
