Project ID: plumID:21.005
Name: Crystallization Collective Variable
Archive: https://github.com/Tarakk/Crystallization/archive/main.zip (browse)
Category: methods
Keywords: Crystallization, Collective Variable, OPES, Structure Factor, Phase transitions, Deep-LDA
PLUMED version: 2.7-mod
Contributor: Tarak Karmakar
Submitted on: 15 Jan 2021
Last revised: 05 Aug 2021
Publication: T. Karmakar, M. Invernizzi, V. Rizzi, M. Parrinello, Collective variables for the study of crystallisation, Molecular Physics 119 (2021)

PLUMED input files

File Compatible with
CO2/plumed.dat tested on v2.8 tested on master with LOAD with custom code
NaCl/plumed.dat tested on v2.8 tested on master with LOAD with custom code
SF-prof/plumed_structure_factor_OO.dat tested on v2.8 tested on master with LOAD with custom code

Last tested: 30 Nov 2021, 15:31:33

Project description and instructions
This entry includes all input files required to run OPES simulations with the Structure Factor Deep-LDA collective variable. The simulations were carried out in GROMACS-2019.4 patched with PLUMED-2.7-dev code. Additionally, it requires a PyTorch interface which is discussed here.

Submission history
[v1] 15 Jan 2021: original submission
[v2] 05 Aug 2021: updated doi

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plumeDnest:21.005