2016-01-19 14:29 GMT-07:00 Chang Woon Jang <[email protected]>: > Dear Votca Users, > > I have a question about the poorly sampled region in order to to > re-sampling (csg_resample) the bond potential and bond force. > > I performed csg_boltzamnn for a bonded tabulated potential. The first column > is input quantity, the second column is potential, and the third column is > force. > > I would like to re-sample the force after clipping poorly sampled region. > > In the attached force figure (graph.gif), the force below 0.54 and above > 0.58 looks like poorly sampled. > > In the attached potential figure (ABbond_using_12), the potential below 0.48 > looks like poorly sampled. > > I am not sure whether this is the poorly sampled regions. > > How do you determine the poorly sampled regions? There is no clear definition, but I would clip region, where the potential becomes zick-zacky, which is around 0.48 for ABbond_using_12.gif.
Cheers, Christoph > > Thank you very much. > > -- > Best regards, > Changwoon Jang, > > -- > 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 https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
