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Top 6 openmm open source projects

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

✭ 23

python monte-carlo molecular-dynamics openmm water gcmc water-molecules

OpenMM testbed for constant-pH methodologies.

✭ 18

python simulation openmm constant-ph proton ph-methodologies

Experiments with expanded ensembles to explore chemical space

✭ 99

python Jupyter Notebook TeX simulation molecular-dynamics openmm molecular-design free-energy-perturbation expanded-ensembles relative-free-energy

Using supervised machine learning to build collective variables for accelerated sampling

✭ 20

Jupyter Notebook machine-learning openmm supervised-learning enhanced-sampling plumed supervised-machine-learning metadynamics collective-variables accelerated-sampling

openmm-tutorials

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

✭ 37

Jupyter Notebook jupyter-notebook molecular-dynamics openmm python-tutorial

Folding@home GPU benchmark

✭ 32

C++CMake shell benchmarking opencl molecular-dynamics openmm

1-6 of 6 openmm projects