Parallel bias metadynamics #131
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gustavor101
reviewed
Jan 24, 2024
| should_deposit = jit(lambda pred, _: pred) | ||
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| else: | ||
| grid_mesh = compute_mesh(grid) * (grid.size / 2) |
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grid_mesh variable should have the same value as in metad.py line 236:
grid_mesh = (compute_mesh(grid) + 1) * (grid.size / 2) + grid.lower
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Implementation of Parallel Bias Well-tempered Metadynamics (PBMetaD) as described in Pfaendtner and Bonomi, J. Chem. Theory Comput. 11, 5062–5067 (2015).