Project ID: plumID:21.045
Name: QM/MM metadynamics of thiol-disulfide exchange between methylthiolate and dimethyldisulfide in water with an imposed external electrostatic potential (ESP)
Archive: https://www.rsc.org/suppdata/d1/cp/d1cp03129e/d1cp03129e2.zip
Category: chemistry
Keywords: metadynamics, QM/MM, electrostatic potential, thiol-disulfide exchange
PLUMED version: 2.5.1
Contributor: Denis Maag
Submitted on: 11 Nov 2021
Publication: D. Maag et al., Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein, Physical Chemistry Chemical Physics (2021)

PLUMED input files

File Compatible with
plumed.dat tested on v2.8 tested on master

Last tested: 30 Nov 2021, 15:06:22

Project description and instructions
Gromacs 2020 patched with Plumed 2.5.1 and interfaced with DFTB+ 19.1. Topology, input files and README with instructions and additional information are provided in the zip file.

Submission history
[v1] 11 Nov 2021: original submission

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plumeDnest:21.045