2015-10-13 0:28 GMT-06:00 Pallavi Banerjee <[email protected]>: > Shouldn't we go from the more rigid potentials to the softer ones? This is > why I choose to do IBI on bonded followed by non-bonded. And also from the > hexane tutorial, it looks like the same has been done. Am I missing > something here? You are right, but because bonded interactions are so rigid, simple Boltzmann inversion is usually enough. And you could derive these interaction from a single chain in vacuum. And iterative Boltzmann inversion is only needed for non-bonded interactions.
> > Thanks for your patience! > > -Pallavi Banerjee > > On Monday, October 12, 2015 at 7:27:00 PM UTC+5:30, Pallavi Banerjee wrote: >> >> 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? >> >> 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.
