Hi Sikandar, Thank you for your reply again. That was well explained.
So, let's say I have only one bead type in my system. I get the target rdf from the atomistic trajectory after having done the mapping. This would entail that I cannot change the N (total number of beads in the system) when running CG runs to perform IBI, since the mapping of the beads has been already done. This would further mean that I cannot change the volume of the system because I need to have N/V the same in both atomistic and CG systems for the rdfs to make sense. Am I right here? Apologies if this is too inane a discussion. Many thanks! -Pallavi Banerjee On Wednesday, December 23, 2015 at 10:31:24 PM UTC+5:30, Pallavi Banerjee wrote: > > Hello all, > > Should the box volume to carry out NVT runs for IBI be the very same as > that of the atomistic run? Would the difference in volume, if there was > any, lead to issues in the convergence of the rdf profiles? > > Thanks in advance! > > -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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
