[gmx-users] Re: Angle Distribution

Steven Neumann s.neumann08 at gmail.com
Mon Jul 1 09:34:09 CEST 2013

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?


On Mon, Jul 1, 2013 at 8:19 AM, Steven Neumann <s.neumann08 at 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

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