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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
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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- riccardo
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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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