2017-05-29 8:57 GMT-06:00 <[email protected]>: > 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 ... Domain decomposition errors usually mean one of the bonds got overstretched. Have a look if the table_b*.xvg in step_001 looks ok, you might have to pick a min and a max so that VOTCA can do a good extrapolation.
Another option is to invert the potential yourself and use that as an initial guess (MANE.pot.in). If that doesn't help I would keep the bonded interaction fixed and start with iterating the non-bonded ones first. Christoph > > 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 [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.
