feat: add metadynamics simulation support #90
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Add MetadynamicsAnalysis node for analyzing metadynamics simulations with phi/psi collective variables. Includes: - New MetadynamicsAnalysis node with CV time series and FES plots - New metadynamics recipe for alanine dipeptide simulations - MolecularDynamics now passes directory to calculator for models that write output files (e.g., HILLS, COLVAR) Dependencies: - Add hillclimber>=0.1.8 for metadynamics biasing - Add molify>=0.2.2 (replaces rdkit2ase for box building) BREAKING CHANGE: Python minimum version raised from 3.10 to 3.11
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TODO
Add MetadynamicsAnalysis node for analyzing metadynamics simulations with phi/psi collective variables. Includes:
Dependencies:
BREAKING CHANGE: Python minimum version raised from 3.10 to 3.11