2015-10-07 4:28 GMT-06:00 Pallavi Banerjee <[email protected]>: > > Hello Users, > > Firstly, apologies for being such a frequent questioner. I am just a novice. > > To generate target bonded potentials for the bonded-IBI, are the following > steps in the right order? > > 1. csg_boltzmann to generate the potentials directly from the distributions. > 2. Manual clipping of poorly-sampled regions. > 3. csg_resample to provide regular gridding > 4. csg_call to extrapolate the above > 5. export the above to .xvg using csg_call. Seems correct!
> > And for step 2, should the min and max be the same as that in the file that > is obtained from 1? You want to choose something smaller, e.g. for an angle you would calculate the distribution from 0 to pi, but only need a potential from 0.31 to 0.42. Christoph > > Many 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.
