Softwares & Codes

Constant Chemical Potential Molecular Dynamics (CμMD )

Asymmetric scheme:

This repository contains codes and input files required to run asymmetric (cannibalistic) CμMD simulations.

https://github.com/Tarakk/plumed-cumd

All input files related to this work can be found in the materials cloud archive as well.

Tarak Karmakar, Pablo M. Piaggi, Claudio Perego, Michele Parrinello, A Cannibalistic Approach to Grand Canonical Crystal Growth, Materials Cloud Archive 2020.0015/v1 (2020), doi: 10.24435/materialscloud:2020.0015/v1

Ref: A Cannibalistic Approach to Grand Canonical Crystal Growth

Tarak Karmakar, Pablo M Piaggi, Claudio Perego, Michele Parrinello

Journal of Chemical Theory and Computation, 14(5), 2678–2683, 2018 https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00191

Spherical scheme:

This repository contains codes and input files required to run CμMD nucleation simulations.

https://github.com/Tarakk/plumed-cumd

All input files related to this work can be found in the materials cloud archive as well.

Tarak Karmakar, Pablo M. Piaggi, Michele Parrinello, Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential, Materials Cloud Archive 2020.0013/v1 (2020), doi: 10.24435/materialscloud:2020.0013/v1

The details of the method can be found in the following paper:

Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential Tarak Karmakar, Pablo M. Piaggi, and Michele Parrinello*

Cite this: J. Chem. Theory Comput. 2019, 15, 12, 6923–6930 Publication Date:October 28, 2019 https://doi.org/10.1021/acs.jctc.9b00795