OpenMM
GPU-accelerated MD with custom forces and ML potentials
OpenMM is a GPU-accelerated molecular dynamics toolkit with a Python API, custom force definitions and support for machine-learned potentials. Simulations are scripted as portable, reproducible programs. Its plugin architecture underpins many modern MD workflows, including implicit solvent and ML potential models.
OpenMM is being onboarded — request access and be first in line.
At a glance
- Input
- System and coordinates (PDB, XML)
- Output
- Trajectories (DCD, XTC)
- Developed by
- Stanford / Pande Lab
- Published
- Eastman et al., 2017 · 2011
#molecular-dynamics#gpu#python-api#ml-potentials
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