| 1:42:08 AM PDT - Tue, May 30th 2017 |
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hello,
I got a restart file problem about qmd module.
For ch3cl+F reaction, I gave the F atom an initio velocity along with -z axe and a impact parameter set in y axe. Mass center of ch3cl set in (0,0,0).
Here, the problem is no matter how big the impac parameter I defined, the reaction trajectory always act head-to-head pathway, even at a very large impact parameter in
where the reaction shouldn't happen.
In other words, the intio velocity didn't along with the -z axe. Restart file is shown below:
6
0 0
Coordinates
-1.824244144 -7.48317E-10 3.203477886
0.912122073 -1.579841771 3.203477886
0.912122072 1.579841772 3.203477886
0 0 2.26913006
0 0 -1.041995138
0 8 15
Velocities
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 -0.001460
I would appreciate that if you can give me a hint.
Li
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