Thanks Chirstoph. The table_b1.xvg file looks fine (I have also attached it). I have tried other min and max values, but the domain decomposition error still persists. Can you please elaborate on how to invert the potential and use it as an initial guess ( I am new to votca, if a solution to this already exists online/in the manual, please point me to it).
On Monday, May 29, 2017 at 8:27:41 PM UTC+5:30, [email protected] 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 [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.
table_b1.xvg
Description: Binary data
