2016-10-03 15:43 GMT-06:00 Vitalie Botan <vitalie.bo...@gmail.com>: > Dear VOTCA Community, > > this post is primarily addressed to the development team, but could be of > interest for other users. For quite some time now I am struggling with > various sorts of finite-size, phase-space sampling, poor long-ranged RDFs > etc. effects, which all inevitably result in the convergence and more > important quality of CG potentials in dilute polymer solutions. Very > recently I have encountered an interesting paper, which addressed partially > at least one of the issues, namely, numerical instabilities in the > calculation of Kirkwood-Buff integrals (Gij in VOTCA notation). In this > regard I would like to ask how much effort would be required to implement > the finite size correction to Gij from Eq. 7 of dx.doi.org/10.1021/jz301992u > and would it be of any use for KB-IBI and C-IBI methods at all? :) I could > try to implement these corrections myself, but I am not that familiar with > VOTCA source code and C++ language. It is not hard, I guess - you basically have to multiple the g(r)with h(x) from Eq. 7 before line 69 in <https://github.com/votca/csg/blob/master/share/scripts/inverse/postupd_cibi_correction.sh#L69> I would implement that in a similar fashion as <https://github.com/votca/csg/blob/master/share/scripts/inverse/table_switch_border.pl> which put a cos function over a table.
Christoph > All regards, > > Vitaly > > -- > 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.
