2015-10-11 9:11 GMT-06:00 Jan Henning Peters <[email protected]>: > Hi Frank, > > I usually get the same error, when the distribution has a value of 0.0 after > it has a non-zero value, which in your distribution happens around r=0.35. > Looking at your distribution, my guess is that you are using more than one > cg particle per molecule and are including the distance between bonded > particles in your distribution, resulting in the peak around r=0.29. If you > used Votca's csg_stat to calculate the distribution, this should not happen > when you define the bond in the option file (as you should also for the ibi > calculation). Yup, the A-A.dist.tgt has a couple of negative values in them, which is for sure bogus. And usually it is useful to set the min to some value bigger than zero, 0.25 seems a good values for your case.
Christoph > > Hope that helped, > Jan > > > Am 11.10.2015 um 14:57 schrieb frank Zack: > > Hi all, > > Im trying ibi to find a non-bonded potential for the interaction of a coarse > grained polypropene polymer. > However, csg_inverse does not work properly... it fails boltzmann-inverting > my smoothed distribution (from All-Atom relaxation) > > the error is: "....Only 4 points are valid after Boltzmann inversion from > file 'A-A.dist.tgt', please check if your distribution is a valid dist..." > > My question is: How's a proper dist defined??? > whats wrong with my dist (See appendix)? > > Thx for any hints > regards, > frank. > -- > 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/d/optout. > > > -- > 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/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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
