[gmx-users] doing averages using g_angle
kgp.amit at gmail.com
Wed Dec 2 03:48:07 CET 2009
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
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