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plumed2

Here are 3 public repositories matching this topic...

molmod / psiflow

scalable molecular simulation

machine-learning dft molecular-dynamics pytorch quantum-chemistry transfer-learning cp2k enhanced-sampling coupled-cluster free-energy-calculations orca-quantum-chemistry plumed2 gpaw

Updated Oct 13, 2025
Python

ravenswing / mdsaps

Molecular Dynamics - Simulation Analysis and Preparation Suite

python science molecular-dynamics python3 gromacs amber biophysics mdanalysis mdtraj metadynamics plumed2

Updated Feb 4, 2025
Python

Iximiel / plumed-bench-pp

A small collection of function to postprocess plumed benchmark output

benchmarking plumber plumed2

Updated Oct 20, 2025
Python

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