I just want to have [ exclusions ] part in my topology in Gromacs without any files for VOTCA. Can i extract somehow the script to create it?
Steven W dniu środa, 4 grudnia 2013 19:16:52 UTC użytkownik Christoph Junghans napisał: > > 2013/12/4 Steven Neumann <[email protected] <javascript:>>: > > Dear Votca Users, > > > > My molecule contains 2516 atoms and I wish to create [ exclusions ] so > that > > there are no non-bonded interactions within the molecule - each atom > > (1...2516) does not interact with the remaining atoms (1..2516). > However, I > > wish that to be done without creating any votca mapping and settings > file > > just to get [ exclusions ] part. Would you advise? > If you are not using a mapping file VOTCA will read the exclusion > block from the tpr file. > If you, however, use a mapping file (even a 1:1 mapping), you will > have to put your exclusions in there as a virtual bond. > > Christoph > > > > Steven > > > > -- > > 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 http://groups.google.com/group/votca. > > For more options, visit https://groups.google.com/groups/opt_out. > > > > -- > 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
