2016-05-17 20:23 GMT-06:00 Chang Woon Jang <[email protected]>: > 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. You can just create multiple settings files, e.g. $ csg_inverse --do-iterations 10 --options settings_1.xml $ csg_inverse --do-iterations 10 --options settings_2.xml $ csg_inverse --do-iterations 10 --options settings_3.xml $ csg_inverse --do-iterations 10 --options settings_4.xml
Christoph > > 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. -- 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.
