diff --git a/torch_sim/integrators/__init__.py b/torch_sim/integrators/__init__.py index d9eb27a6..8fc88f47 100644 --- a/torch_sim/integrators/__init__.py +++ b/torch_sim/integrators/__init__.py @@ -12,7 +12,7 @@ using BAOAB scheme [1] - Nosé-Hoover thermostat integrator :func:`nvt.nvt_nose_hoover_step` from [2] NPT: - - Langevin barostat integrator :func:`npt.npt_langevin_step` + - Langevin barostat integrator :func:`npt.npt_langevin_step` [3, 4] - Nosé-Hoover barostat integrator :func:`npt.npt_nose_hoover_step` from [2] References: @@ -21,6 +21,11 @@ [2] Martyna, G. J., Tuckerman, M. E., Tobias, D. J., & Klein, M. L. (1996). Explicit reversible integrators for extended systems dynamics. Molecular Physics, 87(5), 1117-1157. + [3] Grønbech-Jensen, N., & Farago, O. (2014). + Constant pressure and temperature discrete-time Langevin molecular dynamics. + The Journal of chemical physics, 141(19). + [4] LAMMPS: https://docs.lammps.org/fix_press_langevin.html + Examples: >>> import torch_sim as ts