2017-02-28 15:08 GMT-07:00 Bijay Shrestha <bijay.shres...@selu.edu>: > Thank you for the help. It works now. My mistake was in my settings.xml ( I > had an extra </nonbonded> in the file). However, I also faced another > problem. The problem now is that, suppose I have two beads namely A1 and B1. > I have given dis.tgt for A1-B1. It is still asking me B1-A1 tables too. Do I > need to have both interactions? A1-B1 and B1-A1 interactions mentioned? No, you just need one! See the propane example: https://github.com/votca/csg-tutorials/blob/master/propane/ibi/settings.xml it only has A-B.
Christoph > > On Monday, February 27, 2017 at 3:39:09 PM UTC-6, Christoph Junghans wrote: >> >> 2017-02-27 13:35 GMT-07:00 Bijay Shrestha <bijay.s...@selu.edu>: >> > Hi there, >> > I had obtained bonded tabulated potentials for our study molecule using >> > csg_boltzmann. Then using the tables of bonded potential, I am working >> > on >> > the non-bonded interaction using csg_inverse. For this, I have edited >> > the >> > settings.xml and grompp.mdp, topol.top of propane tutorial for our >> > system. I >> > compared my files with the propane systems files for ibi run. However, >> > when >> > I ran the csg_inverse --options settings.xml, it terminates >> > (prints"Terminated") without any error message or inverse.log. Could you >> > help me answering what could I have been missing? >> 1.) Does the original tutorial work? (If not it might be a computer >> system issue). >> 2.) Make sure your settings.xml is a valid xml, check that with >> $ xmlwf settings.xml >> 3.) Run csg_inverse in debug mode: >> $ csg_inverse --debug --options settings.xml >> >> Christoph >> > >> > -- >> > 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+un...@googlegroups.com. >> > To post to this group, send email to vo...@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. -- 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.
