2013/8/9 Chandan Choudhury <[email protected]>: > Dear votca user, > > I am using the 1.3-dev version of version. > I want to iterated the bond potential for my system. In doing so, I use the > tabulated bond potential (table_b0.xvg) as the guess potential for the > bonds. For angles, I generate tabulated angle potential. I use the > table_A_A.xvg, table_A_B.xvg ..... as the non-bonded potential. > > When I just do the iteration of non-bonded part, my cg simulation proceeds > smoothly. Problem occurs, when I try to incorprate the interation on bonded > part. The simulation stops with the following error > > Fatal error: > A tabulated bond interaction table number 1 is out of the table range: r > 28.719402, between table indices 14359 and 14360, table length 3126 > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors Have a look at table_b1.xvg, which VOTCA generates and see if it looks ok or if there is anything wrong a line 14359.
> > > My initial coordinate is mapped from the atomistic trajectory. And this > structure simulates without any problem when I only consider the non-bonded > part. > > Any help/suggestion would be very helpful. > > Chandan > > -- > Chandan kumar Choudhury > NCL, Pune > INDIA > > -- > 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.
