[gmx-users] measureing specific chi angles

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Wed Dec 3 14:35:01 CET 2003

> Hi All,
> I am a bit stuck, I have looked at the online manual & had a play with the analysis tools but I cant work out how to measure a specific chi angle over the course of a trajectory. I have tried the options in g_chi , g_dih and g_angle but i cant get theoutput I want. Can anyone help??
> Cheers
> John
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you can use g_angle:

g_angle -f xx.trr -s xx.tpr -ov -n index.ndx -type dihedral -o xx

with index.ndx file:

[ dihedral ]
i j k l

where (ijkl) is the dihedral angle you want to compute. Looking at the
ouput file xx.xvg, you will get what you want.

Hope that helps.


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