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
Category: chemistry
Keywords: proton trasfer, metadynamics
PLUMED version: 2.5.1
Contributor: Kevin Rossi
Submitted on: 09 Apr 2020
Publication: unpublished

PLUMED input files

File Compatible with
plumed.dat tested on v2.6 tested on master

Last tested: 14 Jul 2020, 09:14:20

Project description and instructions
Example PLUMED input file (plumed.dat) and configuration to perform proton transfer sampling and probe the acidity of CH3SO3H in phenol.

Submission history
[v1] 09 Apr 2020: original submission

Click on the image below and get the code to add the badge to your website!