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?
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.
