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NQCD / NQCModels.jl

Interface for defining model systems for nonadiabatic dynamics
MIT License
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Make AdiabaticASEModel aware of constraints in ase structures #29

Closed Alexsp32 closed 2 months ago

Alexsp32 commented 12 months ago

This would be useful to carry over constraints such as fixed atomic positions to dynamics simulations in NQCD and avoid unintended behaviour with stochastic dynamics methods.

Add-on to NQCD/NQCDynamics.jl#295.

jamesgardner1421 commented 12 months ago

NQCModels.mobileatoms can be implemented to return the indices of the atoms that are unconstrained. This function can then be used with the integrators to ensure only the mobileatoms move. This technique is already used in some places such as IESH but only supports atoms that are fixed in place.

Alexsp32 commented 2 months ago

Implemented in #38