2015-10-13 5:42 GMT-06:00 Pallavi Banerjee <[email protected]>: > Ohkay! I'll have a test run done using IBI for both bonded and non-bonded to > see how things work out. Try BI (non-iterative) for the bonded and IBI for the non-bonded first!
> > 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? The C6 values don't matter, VOTCA writes the tabulated potential to column 6 and 7 of the xvg file and hence only the C12 values is used. However, to clarity setting C6 to 0 is good practice. > > 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. -- 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.
