2013/12/5 Steven Neumann <[email protected]>: > 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? csg_boltzmann can write exclusion if it is a coarse-grained system, otherwise bash -c 'for ((i=1;i<=2516;i++)); do echo "$i $((i+1))"; done' should do.
> > Steven > > W dniu środa, 4 grudnia 2013 19:16:52 UTC użytkownik Christoph Junghans > napisał: >> >> 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. -- 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.
