fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics
Abstract
Accurate simulations of electrochemical interfaces require the simultaneous treatment of constant-potential conditions, nuclear quantum effects, and sufficient configurational sampling. Integrating these capabilities within a general and efficient molecular dynamics (MD) framework remains challenging. In this work, we implement fix uvt and fix pimd/uvt in LAMMPS for constant-potential classical MD and path integral molecular dynamics (PIMD), respectively. We organize the class hierarchy to reuse LAMMPS's existing Nosé--Hoover chain thermostat routines and share nuclear propagation routines across PIMD integrators. A common interface connects these integrators to models that provide the electron-number derivative of the potential energy. We present three examples with accompanying input commands to guide users through constant-potential classical MD, thermostatted PIMD, and constant-potential PIMD, covering analytical models, liquid water, and electrochemical interfaces described by machine learning potentials. This work provides practical tools and guidance for large-scale constant-potential simulations incorporating nuclear quantum effects.
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BibTeX
@misc{fu2026pimduvt,
title = {{fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics}},
author = {Li Fu and Yifan Li and Shenzhen Xu},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.21935},
eprint = {2609.21935},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.21935},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics
AU - Li Fu
AU - Yifan Li
AU - Shenzhen Xu
PY - 2026
DA - 2026/09/18
PB - arXiv
DO - 10.48550/arxiv.2609.21935
UR - https://arxiv.org/abs/2609.21935
AB - Accurate simulations of electrochemical interfaces require the simultaneous treatment of constant-potential conditions, nuclear quantum effects, and sufficient configurational sampling. Integrating these capabilities within a general and efficient molecular dynamics (MD) framework remains challenging. In this work, we implement fix uvt and fix pimd/uvt in LAMMPS for constant-potential classical MD and path integral molecular dynamics (PIMD), respectively. We organize the class hierarchy to reuse LAMMPS's existing Nosé--Hoover chain thermostat routines and share nuclear propagation routines across PIMD integrators. A common interface connects these integrators to models that provide the electron-number derivative of the potential energy. We present three examples with accompanying input commands to guide users through constant-potential classical MD, thermostatted PIMD, and constant-potential PIMD, covering analytical models, liquid water, and electrochemical interfaces described by machine learning potentials. This work provides practical tools and guidance for large-scale constant-potential simulations incorporating nuclear quantum effects.
ER -