2015-10-12 22:22 GMT-06:00 Pallavi Banerjee <[email protected]>: > Thanks, Christoph! > > Does the following process sound right? > > 1. I get the bonded distributions out from csg_boltzmann. > 2. Manually clip off the poorly-sampled regions, since Votca wouldn't know > what to chop off. > 3. Clip off the corresponding regions from the target distributions. > 4. Provide the above results as input for bonded-ibi, and let Votca deal > with the post-processing in the step_000. > 5. Do the very same to the RDFs to provide as input for the non-bonded ibi. Yes, sounds right! But as I said earlier you might only want to try doing ibi on the non-bonded interactions first. I would start with more complicated case at first!
> Does there have to be a regular grid-ing done to the input distributions? It > looks like Votca does this too while resampling in the step_000. Yes, VOTCA only supports regular grid-ing! > > Thanks a lot! And apologies for the inane doubts. > > -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.
