Project ID: plumID:19.080
Name: Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium
Keywords: ves, variationally enhanced sampling, vibrational excitation, chemical reactions
PLUMED version: 2.4.1
Contributor: Kristof Bal
Submitted on: 09 Dec 2019
Last revised: 06 Jan 2020
Publication: K. M. Bal, A. Bogaerts, E. C. Neyts, Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium, The Journal of Physical Chemistry Letters 11, 401–406 (2019)
PLUMED input files
Last tested: 08 Apr 2020, 08:39:28
Project description and instructions
Used with a recent LAMMPS snapshot and a development version of CP2K (7.0 branch). There are three types of calculations being done for each system reported in the publication, and representative inputs are provided for all of them. These are (1) Sampling of a high-temperature distribution p(u) along a CV u. (2) Parametrization of a bias potential V(u) to reproduce p(u) at low temperature. (3) Free energy calculation along a reaction coordinate s, under influence of V(u). The attached examples are always for a vibrational temperature of 1500 K but other cases are fully analoguous. Required LAMMPS and CP2K inputs are also provided.
[v1] 09 Dec 2019: original submission
[v2] 06 Jan 2020: url and doi updated
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