2017-03-08 8:46 GMT-07:00 B <goo12...@gmail.com>: > > Hi votca users, > I am currently working on the tutorial for propane. In propane/Atomistic, > there is file, fmatch.xml, which I believe needs to be converted to dist.xml > by removing all the fmatch options, to create file to generate target > distribution using csg_stat. However, my question is in the bonded part of > the xml file. Why is the max for the bonded set to be 0.18 nm; and later in > the ibi, the table for bond (table_b1.xvg) reaches to 0.3 nm (not 0.18 nm)? I think there isn't enough statistics in the region 0.18 to 0.3nm, so to get a useful potential it is more reasonable to extrapolate the potential from 0.18 to 0.3.
> Same for the non bonded also (why ibi has max to be 1.36 nm (settings.xml); > and in dist.xml has max is 2.33 nm). It is nice to look a the whole rdf to see it shape, but only do ibi in the interesting region. > Moreover, what does the bonded part in > the dist.xml do for running the ibi? Thank you. You only want to copy these section to the settings.xml file if you want to ibi for the bonded interactions as well. Christoph > > -- > 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 votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
