On Wed, Dec 5, 2018 at 19:05 M. Chakraborty <[email protected]> wrote:
> The file just contains this comment without the actual exclusion list: "# > atomistic: Protein cg: Protein cgmap: hexane.xml". I have also attached the > mapping xml file that I am giving as an argument. I am using a four bead > mapping scheme for hexane. > That usually means something is wrong in the mapping file! Try to run csg_map first to see if your mapping file is doing what it is suppose to do! Christoph > > > On Wednesday, 5 December 2018 17:59:58 UTC-5, Christoph Junghans wrote: >> >> On Wed, Dec 5, 2018 at 11:41 AM M. Chakraborty <[email protected]> >> wrote: >> > >> > Hello all, >> > >> > I am following the hybrid hexane example where the non-bonded >> interactions are obtained by force matching and the bonded interactions are >> obtained by Boltzmann Inversion. In hybrid_force_matching folder under both >> the master and the stable branches, the discussion seem to be mostly on >> getting the non-bonded interactions using force matching. I did not find >> the part where BI is used to extract only bonded forces. I tried following >> section 5.1 of the VOTCA manual which discusses the generation of exclusion >> lists. However, using the csg_boltzmann command with the --excl tag did not >> yield a list of exclusions of non-bonded interactions that it is supposed >> to give. Could someone help me identify what I am missing here? Thank you >> in advance! >> What exectly went wrong with "csg_boltzmann --excl"? >> >> Yeah and there is another way to get the bonded interaction, starting >> from the hexane/ibi_all example: >> https://github.com/votca/csg-tutorials/tree/master/hexane/ibi_all >> csg_inverse will do a Boltzmann inversion for all interactions >> automatically in step_000, so you can just use these. >> >> 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 [email protected]. >> > To post to this group, send email to [email protected]. >> > > 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 [email protected]. > To post to this group, send email to [email protected]. > 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 [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
