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?
Mark
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