So how large is this "small factor" compared to the rdf values? And does this factor remain exactly constant as a function of r?
I'm only guessing, but it could be due to a slight difference in the r used by you and by g_rdf (or equivalently a difference in the location of a bin relative to r). Perhaps you're using the r at the beginning or end of each bin, whereas g_rdf uses the value of r at the middle of each bin. Or the other way around. This should give you slightly different values for the rdf. And another thing: probably you're already doing this, but shouldn't you also divide by other factors, such as the particle density and the bin width? Hope it helps, Jeroen John wrote: > Using g_dist I got the distance between the atom pair for which i need rdf. Made a histogram, using the default bin width used in gromacs. Then divide by 4*Pi*r^2 to normalize (where r is the distance between the pair). I expect my values to agree with that from g_rdf. While the graphs are exactly alike, the values from g_rdf are greater by a small factor. > Have I missed out something in my calculation? > I would appreciate any help. > Regards > John _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
