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Enhanced sampling of transition states

Jayashrita Debnath1*, Michele Parrinello1*, Michele Invernizzi2

1 Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland

2 Department of Physics, ETH Zurich, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900, Lugano, Switzerland

* Corresponding authors emails:,
DOI10.24435/materialscloud:2019.0010/v1 [version v1]

Publication date: Feb 28, 2019

How to cite this record

Jayashrita Debnath, Michele Parrinello, Michele Invernizzi, Enhanced sampling of transition states, Materials Cloud Archive 2019.0010/v1 (2019), doi: 10.24435/materialscloud:2019.0010/v1.


The free energy landscapes of several fundamental processes are characterized by high barriers separating long-lived metastable states. In order to explore these type of landscapes enhanced sampling methods are used. While many such methods are able to obtain sufficient sampling in order to draw the free energy, the transition states are often sparsely sampled. We propose an approach based on the Variationally Enhanced Sampling Method to enhance sampling in the transition region. To this effect, we introduce a dynamic target distribution which uses the derivative of the instantaneous free energy surface to locate the transition regions on the fly and modulate the probability of sampling different regions. Finally, we exemplify the effectiveness of this approach in enriching the number of configurations in the transition state region in the cases of a chemical reaction and of a nucleation process.

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File name Size Description
749 Bytes Description of all the files
8.8 KiB TS-target.cpp : The code implementing the method described. It is a part of the VES module of PLUMED version 2.4 sn2.inp : cp2k input file for SN2 reaction input.lmp : LAMMPS input file for the condensation case input : Plumed input file for the double well potential case : The double well potential Plumed.dat : Plumed input file used for running TS-Target simulations ( Double well potential case) using VES


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External references

Preprint (Preprint where the method and a few of its applications are discussed.)


Transition States Nucleation Critical Clusters Enhanced Sampling Molecular Modelling