akafali84 at hotmail.com
Mon Dec 1 19:38:33 CET 2014
I used OPLS force field and I defined improper dihedral for aromatic rings to keep them planar.
I calculated the distribution of the dihedral angle in between aromatic rings of biphenyl with below comment.
g_angle_d -f traj.xtc -n dihed1.ndx -type dihedral -od dihdist.xvg
As I know, It is possible to
calculate the angle distribution by choosing the "type" as dihedral,
improper, or ryckaert-bellemans. However when I choose type as improper,
I got the same result with dihedral type chose.
How can I solve this problem?
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