[PyCV] Selected Atoms in PyCV

Iximiel / plumed2

Development version of plumed 2

GNU Lesser General Public License v3.0

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Closed Iximiel closed 10 months ago

Iximiel commented 1 year ago

Three ways to request the atoms

[x] Fixed atoms ATOMS=x,y,... in plumed.dat
[ ] Fixed atoms with {"setAtomRequest":[x,y,...]} at first frame into prepare()? <-needs to be refined
[x] New atoms at each frame with{"setAtomRequest":[x,y,...]} at each frame into prepare()