2015-10-12 7:57 GMT-06:00 Pallavi Banerjee <[email protected]>: > Hello all, > > I have been wondering whether we really need to do the processing of bonded > potentials to provide as input for ibi-bonded. The tutorial for hexane > (ibi-bonded) shows that the processing is done in the step_000. Am I > carrying out a useless repeat of potential processing if I do one before > this step? Yes, in principle you could run $ csg_call prepare_single ibi ... to do the same potential preparation, e.g. simple Boltzmann inversion, VOTCA does automatically, but bonded IBI needs many more input files and most of the time you don't want to do IBI of the bonded interaction and hence it is easier to prepare the potentials by hand.
Christoph > > Thanks! > > -Pallavi Banerjee > > -- > 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/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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
