Dear Christoph, I am attaching the bonded distribution of BC bond and the corresponding potentials. The distributions show the sudden increase and there is also a discontinuity in the potentials, Can you suggest me how can this be avoided.
N.B: I have periodically changed the min and max for BC from 0.348 to 0.354 for min and 0.398 to 0.392 for max. This BC is iterated every step while others are not iterated. Chandan -- Chandan kumar Choudhury NCL, Pune INDIA On Fri, Sep 13, 2013 at 10:00 PM, Chandan Choudhury <[email protected]>wrote: > > > 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.
BC.bond.dist.tgt
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BC.bond.dist.new_001
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BC.bond.dist.new_002
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BC.bond.dist.new_003
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BC.bond.pot.cur_001
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BC.bond.pot.cur_002
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BC.bond.pot.cur_003
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