2014-04-01 6:40 GMT-06:00 Steven Neumann <[email protected]>: > Dear Votca Users, > > Maybe a trivial question but do not know where to find the answer: Why the > histograms are volume normalized distributions for angles, bonds and > dihedrals? I mean equations 2.13 in manual. Can someone please explain this? > Why for bond it is 4*PI*r^2, for angles SIN (theta) and for dihedrals > nothing comes? First of all for the IBI update the normalization cancels out, but for the PMF (initial guess) it is important.
In the example of a bond, the number of states scales with r**2 as the volume of the sphere in which the bond with a fixed distance live scales with r**2. The argument is the same as why you need a volume element when switching from a Cartesian to a spherical coordinate system. Hope that helped, Christoph > > Thank you, > > steven > > > -- > 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.
