Project ID: plumID:20.008
Name: Simulating solvation and acidity in complex mixtures with first-principles accuracy. The case of CH3SO3H and H2O2 in phenol
Keywords: proton trasfer, metadynamics
PLUMED version: 2.5.1
Contributor: Kevin Rossi
Submitted on: 09 Apr 2020
PLUMED input files
Last tested: 14 Jul 2020, 09:14:20
Project description and instructions
Example PLUMED input file (plumed.dat) and init.xyz configuration to perform proton transfer sampling and probe the acidity of CH3SO3H in phenol.
[v1] 09 Apr 2020: original submission
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