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 tested on v2.6 tested on master with LOAD
Urea/plumed.dat tested on v2.6 tested on master with LOAD

Last tested: 14 Jul 2020, 09:13:41

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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plumeDnest:20.016