Dear Christoph, Thanks for your response. I didnot find anything wrong in table_b1. The table length is 3126, there is no line 14359. I have also checked all the tables table_b*. They all look similar. Infact, when I rerun the grompp command and then mdrun, then in the error the table indices vary. I could not understand how to get rid of this.
Chandan -- Chandan kumar Choudhury NCL, Pune INDIA On Fri, Aug 9, 2013 at 8:47 PM, Christoph Junghans <[email protected]>wrote: > 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. > > > -- 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.
