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.
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] > <javascript:>> 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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.
hexane.xml
Description: XML document
