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. 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.
AB.bond.dist.tgt
Description: Binary data
AB.bond.dist.new
Description: Binary data
AB.bond.dist.new_0.0-0.6
Description: Binary data
