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ZofiaTr / DFM

DFM is Python based code using diffusion-map directed sampling to explore the Boltzmann distribution. It uses Openmm for molecular dynamics simulation. Currently under development.
MIT License
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RMSD neighborsearch #5

Open ZofiaTr opened 7 years ago

ZofiaTr commented 6 years ago

I added RMSD metric to compute_kernel- it works correctly. However, it is very slow, it would be great to find some faster solution.