[gmx-users] doing averages using g_angle

Mark Abraham Mark.Abraham at anu.edu.au
Wed Dec 2 03:52:41 CET 2009

Amit Choubey wrote:
> Hi everyone,
> I am trying to analyze dihedrals of molecules after a simulation. I am 
> able to calculate dihedral distribution at ant particular time using g
> -angle and proper group using
> g_angle -f after_md.trr -b 800 -type dihedral -n chain1.ndx -od dihed12
> This gives me the distribution at t=800 ps . What i really want is to 
> see the dihedral distribution at all time steps (after 800 ps) in one 
> go, and may be do some averaging later. Is there a straight forward way 
> to do this. I can imagine that i could write a script file that could do 
> this but then i dont want to deal with a lot of files, i rather want 
> everything to be saved in a single file with multiple columns. Could 
> someone suggest a trick for this?

The first paragraph of g_angle -h suggests there's an option where "the 
first graph is the average, the rest are the individual angles." Does 
this work?


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