On Fri, Sep 13, 2013 at 9:21 PM, Christoph Junghans <[email protected]>wrote:
> 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. > > Thanks for the reply. pot.cur (attached) looks fine. That means the potentials are not affected by the discontinuity. So, how can this be avoided in the distributions. Chandan > 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. > -- 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.pot.cur
Description: Binary data
