dear rick,

as I would like to focus on the distribution of that angle,
let say, I would like to get the histogram from 0-180 degree on the x-axis and probability on the y-axis.

and I did it via following script (based on your script), is it correct?

enter aav zero
edit aav total 180 delta 1. offset 0 skip 1
enter bav dupl aav

! LOOP OVER LIPIDS; DEFINE VECTOR LENGTH (R) AND Z COMPONENT
set k 1
label elp
enter r@K vect r L @K C23 L @K C213 ! BETA CHAIN
enter s@K vect r L @K C33 L @K C313 ! GAMMA CHAIN
enter z@K vect z L @K C23 L @K C213
enter w@K vect z L @K C33 L @K C313
incr k by 1
if k le 224 goto elp
! OPEN FILES (COPIED TO /scratch FOR EFFICIENCY)
open unit 8 file name lipid.dcd
traj first 8 nunit 1 skip 2500
set k 1
label tlp
! NORMALIZE Z COMPONENT (DIVIDE BY R)
mantim z@K ratio r@K
mantim w@K ratio s@K
! IGNORE SIGN; NEEDED TO AVG OVER BOTH LEAFLETS
mantim z@K acos
mantim w@K acos
mantim z@K hist 0 180 180
mantim w@K hist 0 180 180
mantime aav add z@K
mantime bav add w@K
incr k by 1
if k le 224 goto tlp
mantim aav divi 224.
mantim bav divi 224.
!mantim aav acos
!mantim bav acos
! OUTPUT FILE WITH (TIME, BETA-TILT, GAMMA-TILT) FOR EACH TIME POINT
edit aav total 180 delta 1 offset 0 skip 1 veccod 2
open unit 2 write card name cahin_distribu.dat
write aav unit 2 dumb time
* dummy
*

Last edited by beginner; 11/21/08 02:39 PM.