I tried to find angular changes of a helix through an MD trajectory
relative to its initial position. I wonder what should be corrected in
the following carnal input:
FILES_IN
PARM p1 topo;
STREAM s1 trajectory;
STATIC refset initial_coords;
DECLARE
GROUP grp1 (RES 5-10);
GROUP grp2 (RES 20-25);
AXIS ax1 grp1%cmass s1 grp2%cmass s1;
AXIS ax2 grp1%cmass refset grp2%cmass refset;
ANGLE angle ax1 ax2;
OUTPUT
TABLE tab1 angle;
END
Thanks,
Wen
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Received on Thu Jun 03 2004 - 21:53:00 PDT
