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.
