# Constant pressure and temperature discrete-time Langevin molecular dynamics.

@article{GrnbechJensen2014ConstantPA, title={Constant pressure and temperature discrete-time Langevin molecular dynamics.}, author={Niels Gr{\o}nbech-Jensen and Oded Farago}, journal={The Journal of chemical physics}, year={2014}, volume={141 19}, pages={ 194108 } }

We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and…

## 29 Citations

### Proper Statistical Sampling in Isothermal-Isobaric Discrete-Time Molecular Dynamics

- Computer Science
- 2014

The recent simple derivation of a stochastic Stormer-Verlet algorithm for the evolution of Langevin equations leads to a very simple set of discrete-time equations that is easily implemented, tested for statistical accuracy, and show favorable comparisons against state of theart algorithms when simulating molecular ensembles at constant pressure and temperature.

### Accurate configurational and kinetic statistics in discrete-time Langevin systems

- PhysicsMolecular Physics
- 2019

ABSTRACT We expand on the previously published Grønbech-Jensen Farago (GJF) thermostat, which is a thermodynamically sound variation on the Størmer-Verlet algorithm for simulating discrete-time…

### Molecular Dynamics of Solids at Constant Pressure and Stress Using Anisotropic Stochastic Cell Rescaling

- PhysicsApplied Sciences
- 2022

Molecular dynamics simulations of solids are often performed using anisotropic barostats that allow the shape and volume of the periodic cell to change during the simulation. Most existing schemes…

### Sampling the isothermal-isobaric ensemble by Langevin dynamics.

- PhysicsThe Journal of chemical physics
- 2016

We present a new method of conducting fully flexible-cell molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle…

### Generalized Green's function molecular dynamics for canonical ensemble simulations.

- PhysicsPhysical review. E
- 2018

This work generalizes the Green's function molecular dynamics technique to allow simulations within the canonical ensemble and was able to correctly describe important thermodynamic properties such as the temperature fluctuations, the temperature distribution, and the velocity autocorrelation function.

### Complete set of stochastic Verlet-type thermostats for correct Langevin simulations

- Computer ScienceMolecular Physics
- 2019

A brute-force general representation of the Verlet-algorithm with free parameter coefficients that are determined by requiring correct Boltzmann sampling for linear systems, regardless of time step is presented.

### Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation.

- ChemistryThe Journal of chemical physics
- 2018

A methodology to sample the isothermal-isobaric ensemble using Langevin dynamics is proposed, which combines novel features of geometric integrators for the equations of motion and generates a robust, symmetric, and accurate numerical algorithm.

### On the connection between dissipative particle dynamics and the Itô-Stratonovich dilemma.

- PhysicsThe Journal of chemical physics
- 2016

A novel algorithm is proposed for DPD simulations exhibiting almost an order of magnitude improvement in accuracy, and nearly twice the efficiency of commonly used DPD Langevin thermostats.

### A random batch Ewald method for charged particles in the isothermal-isobaric ensemble.

- Computer ScienceThe Journal of chemical physics
- 2022

We develop an accurate, highly efficient, and scalable random batch Ewald (RBE) method to conduct molecular dynamics simulations in the isothermal-isobaric ensemble (the NPT ensemble) for charged…

### Pressure control using stochastic cell rescaling.

- PhysicsThe Journal of chemical physics
- 2020

Stochastic cell rescaling is introduced, a first-order barostat that samples the correct volume fluctuations by including a suitable noise term in equilibration and production phases of molecular dynamics simulations.

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