Hi Pallavi, In theory, if you keep the density same as the target system the volume for NVT CG simulations for IBI would not affect. In practice, you should select the size and length of the CG simulations large enough to obtain statistically reliable RDF at each iteration. If your CG simulations are too small you would face convergence issues.
So, you must keep the density of CG system same as target system and choose size (volume) of the CG system large enough to obtain reliable RDFs. I hope it clarifies. Best, Sikandar On Wed, Dec 23, 2015 at 10:01 AM, Pallavi Banerjee < [email protected]> 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. > -- 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.
