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.
