choderalab / enhanced-sampling-tmem175

Repository for running and assessing enhanced sampling simulations of TMEM175

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Run new metadynamics simulations #4

Open apayne97 opened 2 years ago

apayne97 commented 2 years ago

To-Do

Code Improvements to make first

[x] #1
[x] #3
[x] #5

Use different IDX for RMSD Metadynamics

[ ] heavy atoms only
[ ] CAs only
[ ] only residues with high feature importance from demystifying / tICA