Project ID: plumID:20.016
Name: Predicting polymorphism in molecular crystals using orientational entropy
Archive: https://github.com/PabloPiaggi/PNAS-2018-Polymorphism/archive/master.zip (browse)
Category: materials
Keywords: metadynamics, polymorphism, urea, naphthalene, g(r), pair correlation, entropy
PLUMED version: 2.6-dev
Contributor: Pablo Piaggi
Submitted on: 23 May 2020
Publication: P. M. Piaggi, M. Parrinello, Predicting polymorphism in molecular crystals using orientational entropy. Proceedings of the National Academy of Sciences. 115, 10251–10256 (2018)
PLUMED input files
| File | Compatible with |
|---|---|
| Naphthalene/plumed.dat |    |
| Urea/plumed.dat | |
Last tested: 23 Apr 2025, 10:19:16
Project description and instructions
The simulations were performed with Gromacs 5.1.4.
Submission history
[v1] 23 May 2020: original submission
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