2013/9/14 Chandan Choudhury <[email protected]>: > > On Sat, Sep 14, 2013 at 1:15 AM, Christoph Junghans <[email protected]> > wrote: >> >> 2013/9/13 Chandan Choudhury <[email protected]>: >> > >> > 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. >> This is not exactly a discontinuity, the slops is just slightly higher >> for smaller r. >> Also, have a look if the correspond table_b*.xvg is okay. > > > I am attaching the table_b1.xvg for the steps from 001 to 004. This > corresponds to the BC.bond. Around the min 0.354 and and 0.355 the table > has a jump in potential. > >> I would also check the full distributions (copy your settings.xml, and >> change min to 0 and max to bigger number and run csg_stat manually in >> a iteration step.) > The full distribution does not show such abrupt increase. I am not really sure, why that is. Could you generate a short run, which reproduces this problem and put the input files (tpr, xvg, 2 xml) in an issue on <https://code.google.com/p/votca/issues/list>, so that we can have a look at the problem.
Cheers, Christoph >> >> >> You could also increase r min to 0.355, as there is anyway not much >> information in the last bin. > > > Increasing min to 0.355 or 0.358 does not help. There is a sudden rise in > the potential (BC.bond.pot.new), distributions and table.b1.xvg. > > Isn't seems unusual to have a rise in distributions at the r min, anyways > the rise is not found in the full distributions? > > Chandan >> >> >> Christoph > > -- > 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.
