[gmx-users] gmx bundle
mark.j.abraham at gmail.com
Mon Feb 1 07:34:23 CET 2016
That means the calculation failed somehow (e.g. you asked for a dihedral
angle between four co-linear atoms, or divided by zero, or something like
that) but we don't have any clues on why (at this stage).
On Mon, Feb 1, 2016 at 6:22 AM Felix W.-H. Weng <weiweng013 at gmail.com>
> Dear all:
> I'm trying to calculate kinks within alpha helices using gmx bundle. I
> specify 4 Ca atoms from the helix top, bottom and kink separately in the
> index file. And, I've used the option -na 1. But I keep getting the results
> shown below.
> @ title "Kink angles"
> @ xaxis label "Time (ps)"
> @ yaxis label "(degrees)"
> @TYPE xy
> 0 -nan
> 500 -nan
> 1000 -nan
> 1500 -nan
> 2000 -nan
> 2500 -nan
> 3000 -nan
> 3500 -nan
> 4000 -nan
> 4500 -nan
> 5000 -nan
> ... ...
> Does anyone know what "-nan" implies? Any advice would be appreciated,
> thanks in advance.
> Wei-Hsiang Weng (翁偉翔)
> Department of Life Sciences
> Tzu-Chi University
> No.701, Sec. 3, Zhongyang Rd. Hualien 97004, Taiwan
> Tel.: +886-975-232-245
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