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ionmov 1 with H, C, N, O

Posted: Tue Mar 05, 2019 8:06 pm
by mdsimulationgroup

Does anyone have any recommendations for dtion and vis for an isolate organic molecule when using "ionmov 1"?


Re: ionmov 1 with H, C, N, O

Posted: Fri Mar 08, 2019 6:29 pm
by mdsimulationgroup
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!