Hi
Does anyone have any recommendations for dtion and vis for an isolate organic molecule when using "ionmov 1"?
Thanks!
ionmov 1 with H, C, N, O
Moderator: bguster
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mdsimulationgroup
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Re: ionmov 1 with H, C, N, O
I was able to work out some parameters that seemed to give stable trajectories:
dtion --> 41.6 to 3*41.6. This gives a range of 1fs to 3fs
vis 12.5 to 50.
These settings seem to be pretty good:
dtion 83.2
vis 25.0
The reason for the slow dtion is due to the fast vibrations of the hydrogen.
Hope this helps someone!
dtion --> 41.6 to 3*41.6. This gives a range of 1fs to 3fs
vis 12.5 to 50.
These settings seem to be pretty good:
dtion 83.2
vis 25.0
The reason for the slow dtion is due to the fast vibrations of the hydrogen.
Hope this helps someone!