2017-05-30 22:36 GMT-06:00 <mbu2015...@gmail.com>: > I have used only the non-bonded interactions. My reference RDFs (attached) > do not show any bonded interactions, but the RDFs obtained on performing IBI > shows a sharp peak at lower distances > corresponding to bond distributions (attached). Why is this happening ? > Where am I going wrong ? You are missing some exclusions, see here (and the link therein) <https://groups.google.com/d/msg/votca/mtQV1sVSIBA/XvaTXap8BQAJ> on how to fix it.
Christoph > > On Monday, May 29, 2017 at 8:27:41 PM UTC+5:30, mbu20...@gmail.com wrote: >> >> Hi, >> >> I am trying to extend the methanol single site tutorial to get two site CG >> model. I keep getting domain decomposition error when >> I try to run IBI on this sytem. I have attached the mapping - methanol.xml >> and setting - setting.xml files and the distribution files. >> Can someone please tell me where I am going wrong and how i can correct >> for this error ... >> >> Thanks > > -- > 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.
