Ohkay! I'll have a test run done using IBI for both bonded and non-bonded to see how things work out.
Another question: I see that in few of the tutorials, the topology file has C6=0 and C12 =1, whereas in few others both C6 and C12 are 1. How do you decide the numbers? Thanks! -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.
