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. 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. 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.
