Funnel Metadynamics Analysis

A jupyter notebook (FunnelMetadynamics.ipynb) written for the analysis of Funnel Metadynamics simulation trajectories. <br> Two bash scripts that utilise the PLUMED sum_hills function to compute:
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1. The 1D and 2D ligand binding free energy: free_energy.sh

2. The convergence in the ligand binding free energy: convergence.sh

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The bash scripts are used by the jupyter notebook. <br> <br>

Author: Afroditi Maria Zaki <br>

Affiliation: SBCB, University of Oxford