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Merged
merged 5 commits into from
Oct 20, 2025
Merged

Add sources npt langevin #298

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4157a20
fix:orb squeeze incorrect energy shape
thomasloux Sep 18, 2025
646ddf5
Merge branch 'TorchSim:main' into main
thomasloux Oct 8, 2025
69ee796
Merge branch 'TorchSim:main' into main
thomasloux Oct 10, 2025
b3f972d
Merge branch 'TorchSim:main' into main
thomasloux Oct 20, 2025
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references npt langevin
thomasloux Oct 20, 2025
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7 changes: 6 additions & 1 deletion torch_sim/integrators/__init__.py
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Expand Up @@ -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:
Expand All @@ -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
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