Project ID: plumID:21.038
Name: Towards automated sampling of polymorph nucleation and free energies with SGOOP and metadynamics
Archive: https://github.com/connorzzou/PLUMED-NEST/raw/main/UreaNucleationFromMelt.zip
Category: materials
Keywords: metadynamics, SGOOP, nucleation, urea
PLUMED version: 2.6.1
Contributor: Ziyue Zou
Submitted on: 16 Oct 2021
Last revised: 09 Dec 2021
Publication: Z. Zou, S.-T. Tsai, P. Tiwary, Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics. The Journal of Physical Chemistry B. 125, 13049–13056 (2021)
PLUMED input files
| File | Compatible with |
|---|---|
| UreaNucleationFromMelt/chi2.dat |    |
| UreaNucleationFromMelt/chi4.dat | |
| UreaNucleationFromMelt/chi6.dat | |
Last tested: 12 Apr 2024, 11:37:17
Project description and instructions
The simulations were performed with Gromacs-2020.2.
Submission history
[v1] 16 Oct 2021: original submission
[v2] 09 Dec 2021: updated doi
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