2013/9/12 Chandan Choudhury <[email protected]>: > Dear votca users, > > I am trying to iterate the bonded distributions using IBI in votca 1.3-dev. > We need to specify the min and max for each of the bonded distributions. It > seems to me that these cut-offs are very crucial, as the new distributions > and the update to the potential are computed in this regime. > Surprisingly, what I find that at the end of this region, some thing messy > is happening for the new distributions. There is an abrupt increase in the > distribution. I will clarify the observations with the specific plots > (attached). > > AB.bond.dist.tgt is the target distribution for the AB.bond. > AB.bond.dist.new is the distribution generated in the 5th iterative step. > AB.bond.dist.new_0.0-0.6 is the distribution generated using the trajectory > of the 5th step and modifying the min (0.0) and max (0.6) in the setting > file. > > We see that there is an sudden rise in the distribution at the min side of > AB.bond.dist.new. What I also feel that this discontinuity will affect the > updated potential and also force. > > Can some one help me regarding this. Any guidance is appreciated. How does your potential (pot.cur) in the 5th step looks like? Especially check for small r for artificial behavior.
Christoph > > Chandan > > > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > -- > 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 http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/groups/opt_out. -- 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
