README.md

September 22, 2024 ยท View on GitHub

  1. Urea Nucleation From Melt: PLUMED input for paper: https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c07595. Main source codes of order parameter can be found elsewhere in detailed description: pair entropy order parameter at https://github.com/PabloPiaggi/PNAS-2018-Polymorphism; and averaged angles order parameter at https://github.com/tiwarylab/ManyAngle-OP
  2. Urea and Glycine Nucleation From Homogeneous Solution: PLUMED & GMX inputs. Details in https://arxiv.org/abs/2210.04822.
  3. Urea Nucleation in water with LMF/GT water models. See details in https://arxiv.org/abs/2307.13189.
  4. Metadynamics using trained GNN latent variables.
  5. Metadyanmics using GraphSPIB latent variables.