Project ID: plumID:23.034
Name: Urea nucleation in water: do long-range forces matter?
Archive: https://github.com/connorzzou/PLUMED-NEST/raw/main/LMF-UREA-AQ.zip
Category: materials
Keywords: LMF theory, Metadynamics, Nucleation
PLUMED version: 2.7.2
Contributor: Ziyue Zou
Submitted on: 20 Aug 2023
Publication: R. Zhao, Z. Zou, J. D. Weeks, P. Tiwary, Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water. Journal of Chemical Theory and Computation. 19, 9093–9101 (2023)
PLUMED input files
| File | Compatible with |
|---|---|
| GT_model/plumed.dat |    |
| SS_model/plumed.dat | |
| full_model/plumed.dat | |
Last tested: 22 Apr 2024, 20:42:01
Project description and instructions
The three folders contain the input files for the simulations with the full model, the Gaussian-truncated model, and the short solvent model, respectively. The .intl file is the initial configuration for the urea-water system. The GT_potential.table contains tabulated Gaussian-truncated electrostatic potentials. The urea_lmf.table contains tabulated renormalized long-range electrostatic potentials in the short solvent model. The ${sys}1.in file is the input script for LAMMPS-29Sep2021, where ${sys} stands for the corresponding model, and ${sys}2.in is the input script if one needs to restart the simulation continued from ${sys}1.in.
Submission history
[v1] 20 Aug 2023: original submission
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