The other issue... I am using tables as an input in my protein coarse grained model based on atomistic simulations. I used Boltzmann inversion and fitted the curve into the 6th order polynomial then in angle_a*.xvg I used -f ' (x) so the derivative of my polynomial.
My question: Do I need to use it as a function which will describe the angular potential? Can I just refine and smooth it? But how I am going to calculate the derivative? Steven On Mon, Jul 1, 2013 at 8:19 AM, Steven Neumann <s.neuman...@gmail.com>wrote: > Dear All, > > Do you know how can I calculate angular distribution of all angles in my > system? Shall I specify in one index group all e.g. 80 atoms so g_angle > will calculate all possibile distributions and plot it as a sum? > > Steven > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
