| Abstract: |
| We propose a second-order Langevin sampler for the isothermal-isobaric ensemble (the NPT ensemble) for molecular simulations, preserving a positive volume for the simulation box throughout the simulation. The equations of motion are obtained by taking the cell mass to zero in the equations in our previous work. We show the well-posedness of the new system of equations. Choosing a suitable friction, the equation for the volume can be converted into an SDE with additive noise, based on which we design the second-order scheme. |
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