2016-08-29 13:32 GMT-06:00 Chang Woon Jang <changwoonj...@gmail.com>: > Dear Votca Users, > > I have four dihedral distributions directly from csg_boltzmann. However, > only one dihedral distribution gives waning sign during IBI run as follows. > > WARNING: For the 359 non-zero entries for table 0 in table_d1.xvg the forces > deviate on average 196% from minus the numerical derivative of the potential That means something went wrong in the table conversion! > > > > Then, the IBI fails with Fatal error: 1 of the 1720 bonded interactions > could not be calculated because some atoms involved moved further apart than > the multi-body cut-off distance (2.02391 nm) or the two-body cut-off > distance (2.02391 nm), see option -rdd, for pairs and tabulated bonds also > see option -ddcheck That is most likely due to the above warning. > > > I am not sure why only one dihedral gives this warning and prevent IBI run. > Do you have any comments on that? IBI for dihedral interactions is a bit tricky and not very well testing in VOTCA, so you will need to do a bit a debugging on your side.
Christoph > > I have converted dihedral distribution radian to angle (only first column) > due to the ibi requirement just using unit convert x*180/3.14 (x is > radian). > > Thank you. > > 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 votca+unsubscr...@googlegroups.com. > To post to this group, send email to votca@googlegroups.com. > 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 votca+unsubscr...@googlegroups.com. To post to this group, send email to votca@googlegroups.com. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
