Hi all,
I am using the vector command to find the vector joining two atoms.
I use the following :
trajin 26-unwrp.trj
center :1-720 mass origin
image origin center
vector v0 mask out test.dat ptrajoutput :17.O5' :24.O3'
The trajectory file has the solute unwrapped
A part of the file test.dat is as follows:
1 -15.3830 9.0150 1.7310 51.4384 -31.6684 -14.0537 36.0554 -22.6534
-12.3227
2 -13.3240 8.4800 3.3460 50.6018 -31.6692 -16.4572 37.2778 -23.1892
-13.1112
*3 -13.4470 9.1950 0.9380 50.9857 -32.7844 -14.6432 37.5387 -23.5894
-13.70524 78.0830 8.5500 1.0090 -40.5352 -31.6554 -14.6020 37.5478
-23.1054 -13.5930*
5 78.7860 9.2380 2.6060 -40.5522 -31.1910 -16.5560 38.2338 -21.9530
-13.9500
6 -13.7920 8.4190 1.7550 51.9107 -30.7259 -16.7008 38.1187 -22.3069
-14.9458
The third and the fourth lines (in bold) show a very different value for
the x component of the vector joining the two atoms (-13.4470 and 78.0830).
What could be the reason for this??
Thanks
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Received on Fri Jan 09 2015 - 01:00:03 PST
