fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins

Bergmann, J.; Davidson, M.; Oksanen, E.; Ryde, U.; Jayatilaka, D.

doi:10.1107/S2052252519015975

Figure 7
Timing of the fragHAR (green) and HAR calculations (black) for single-processor serial (square) and parallel (circles) calculations for GA (two processors), AHA (four processors) and A₄P₂ (four processors).

IUCrJ

Volume 7| Part 2| March 2020| Pages 158-165

ISSN: 2052-2525

https://doi.org/10.1107/S2052252519015975

MATERIALS | COMPUTATION

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