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normal Conversion of atomistic velocities to coarse-grained bead velocities

  • Carton
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1 year 5 months ago #9528 by Carton
Conversion of atomistic velocities to coarse-grained bead velocities was created by Carton
Hi all,

I am wondering is there a tool or an accepted method to convert the velocities from a all atom simulation to their corresponding coarse-grained bead velocities. I am trying to use short scale atomistic sims to inform the initial trajectory of longer scale coarse-grained runs.

Thanks

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1 year 5 months ago #9531 by riccardo
Replied by riccardo on topic Conversion of atomistic velocities to coarse-grained bead velocities
I'd just sum (I.e. take the resulting vector of) all the velocity vectors of the atoms that map onto that bead.

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