[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??
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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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