Dear Arpita, first of all, please don't reply to a mail thread related to a different issue that make it really hard to search on the mailing list later, just start a new one. Second, I assume, you have solved your original issue, so please post your solution, so that others can learn from it. All emails get archived here: <https://groups.google.com/forum/#!forum/votca> for users to search.
Now back to your new question. 2016-09-04 3:20 GMT-06:00 Arpita Srivastava (P15CY006) <srivastav...@iitj.ac.in>: > Dear VOTCA users, > > I am trying to modify my non-bonded potentials so as to get a better RDF > plot. i wish to modify the non-bonded potentials between the head bead and > the end bead of my coarse-grained molecule. I used the attached .xml and the > .mdp file. I got following error while running the csg_inverse command: > subscript /opt/votca1/share/votca/scripts/inverse/RDF_to_POT.pl > Q0-C5.dist.tgt Q0-C5.pot.new.raw.JtH (from tags rdf pot) failed. That means something went wrong in the initial conversion of the potential when using Boltzmann inversion. Have a look at the end of inverse.log, look above the error message. Christoph > > Please guide me what I should do > > Thanking You, > > Sincerely > Arpita Srivastava > Research Scholar, > Dept. of Chemistry, > IIT-Jodhpur. > > On Wed, Aug 31, 2016 at 5:28 PM, ArS <srivastav...@iitj.ac.in> wrote: >> >> Dear VOTCA users, >> >> I am trying to make modifications in my non-bonded potentials using >> iterative Boltzmann method. I wish to modify the non-bonded potentials >> between the head bead and the end bead of my coarse-grained molecule. I >> created an xml file according to my need but while running the csg_inverse >> command, I am getting an error as: >> >> >> # ERROR: >> # critical: 'cp conf.gro >> /home/iitj-ananya/Desktop/new-cg-a1/a1-traj-AA/replicate-along-z/nb-corrections/step_000' >> failed # >> >> Please tell me how to fix this error. I am attaching my .xml also, have a >> look at it and let me know if it contains any mistake. >> >> Thank You >> ArS >> >> -- >> 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. > > > -- > 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.
