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).
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] > <mailto:[email protected]>. > To post to this group, send email to [email protected] > <mailto:[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.
