GMX gangle - is it possible to have a higher precision

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1

GROMACS version: 2020.2
GROMACS modification: Yes
I have a question. Is it possible to have a higher precision in gmx gangle? Three digits after dot is quite a low precision. In gmx angle I have very high precision like 0.000001 in gmx gangle my precision is very low like 0.001, so for example it is tough to find the maximum value for angle (here my maximum is between 27 and 37)

mgdg_nachylenie
mgdg_nachylenie1500×1000 7.58 KB

This is my command:
gmx gangle -f eq4_200_300.xtc -n C2Gly_O4BGL.ndx -g1 vector -g2 z -binw 0.1 -oh eq2_angles_mgdg_hist.xvg
I want to create a line graph of the tilt of the polar heads

I can make it by using by creating my own program, which will use data from the file which I can create from this output, but It will take some time -oall [<.xvg>] (angles.xvg) (Optional)
All angles as a function of time

2

Three decimals for an angle is pretty precise. I think you have exactly the opposite problem. My guess is that with -binw 0.1 you have very many bins and too few data points which leads to a stepped graph. Using something like -binw 0.5 will result in a smoother graph. Or you need to generate more data points.

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