Project ID: plumID:19.026
Name: Ice Nucleation on Cholesterol Crystals
Archive: https://github.com/maxbonomi/plumed-nest-data/raw/master/projects-2019/FFS_ICE_CHL.zip
Category: materials
Keywords: forward flux sampling, crystal nucleation, water, ice, organic crystals
PLUMED version: 2.3.0-mod
Contributor: Gabriele Cesare Sosso
Submitted on: 03 May 2019
Last revised: 19 Jun 2019
Publication: G. C. Sosso, T. F. Whale, M. A. Holden, P. Pedevilla, B. J. Murray, A. Michaelides, Unravelling the origins of ice nucleation on organic crystals. Chemical Science. 9, 8077–8088 (2018)
PLUMED input files
| File | Compatible with |
|---|---|
| EXAMPLE/plumed.dat |    |
Last tested: 17 Apr 2024, 07:36:30
Project description and instructions
This contribution refers to the following paper “Unravelling the origins of ice nucleation on organic crystals” by Gabriele C. Sosso, Thomas F. Whale, Mark A. Holden, Philipp Pedevilla, Benjamin J. Murray and Angelos Michaelides, published in Chemical Science, Vol. 9, Pag. 8077-8088 (2018). A working (he said confidently…) example of a single FFS shoot can be found in EXAMPLE. This includes the plumed.dat file. The PLUMED version needed is a custom one, and can be found in PLUMED_FFS_CHL.
Submission history
[v1] 03 May 2019: original submission
[v2] 17 Jun 2019: Added additional cpp files
[v3] 19 Jun 2019: revert to old zip with custom PLUMED
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