2013/12/4 Steven Neumann <[email protected]>: > 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]. > 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. -- 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.
