Amit Choubey wrote:
Hi Mark,
It does seem that the -all option averages the distributions.
The thing is i was confused with "the first graph is the average, the
rest are the individual angles." because when i tried it previously i
only found 2 columns which were angle and distribution.
But now i checked again explicitly by doing few more g_angle commands
and it seems that -all does do what i wanted to do. I still dont know
what the "rest are the individual angles" means.
I haven't ever used it, but would have expected the output to be along
the lines of
Time "Average over all angles" Angle-1 Angle-2 ...
1 234 23 345
2 123 234 232
2 223 ...
3 323
What output do you get and what seems wrong to you?
Mark
On Tue, Dec 1, 2009 at 6:52 PM, Mark Abraham <mark.abra...@anu.edu.au
<mailto:mark.abra...@anu.edu.au>> wrote:
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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