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MD simulation code for kinase simulation using OpenMM.

md.ipynb, md.py Run MD simulations

mda.ipynb Analyze simulation data

Name		Name	Last commit message	Last commit date
Latest commit History 20 Commits
data		data
images		images
kinase		kinase
README.md		README.md
cluster.py		cluster.py
kinase.ipynb		kinase.ipynb
kinase_akt1.ipynb		kinase_akt1.ipynb
md.ipynb		md.ipynb
md.mdp.rtf		md.mdp.rtf
md.py		md.py
mdtraj_learning.ipynb		mdtraj_learning.ipynb
pdb_fix.py		pdb_fix.py
sel_protein.py		sel_protein.py
submit_all.sh		submit_all.sh