<https://lh5.googleusercontent.com/-Lnkuzcoybi4/UqrTy34LC2I/AAAAAAAAATE/ekUyFfY3bLE/s1600/C-D.dist.png> Dear votca users,
I've faced one more problem (not so big, I suppose) in coarsegrainig using votca. I've found that csg_stat calculate pair distribution functions taking into account atoms that are bonded. As a result the distributions have peaks that correspond to bonded interaction (see the picture, in the molecule I'm coarsegraining the monomer unit is -C-D-A-D-C-A-B-B-A-B-). It is clear for me that it is pretty useless to perform IBI for non-bonded interactions using these distribution as target ones. Thus, my question is how to say csg_stat to exclude bonded atoms from distribution caclulations? Unfortunately, I've found only the way to create exclusion list for non-bonded interactions to perform reference simulations for bonded interactions distributions. Thanks in advance. Sincerely, Sergey -- 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
