JuliaMolSim / Molly.jl

Molecular simulation in Julia
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MSHAKE Implementation #163

Closed ejmeitz closed 3 months ago

ejmeitz commented 5 months ago

Splitting up PR #132 into two parts one for just RATTLE and another for a re-implementation of the constraint algorithm to be more efficient. This PR will contain the implementation of MSHAKE to improve constraint computational speed.

For now this is just storing the code from that original PR until I complete the changes for RATTLE.