ZofiaTr DFM issues - Githubissues

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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issues

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enhanced sampling with the dimer

#7 ZofiaTr closed 6 years ago
1
Temperature in the general case

#6 ZofiaTr opened 7 years ago
0
RMSD neighborsearch

#5 ZofiaTr opened 7 years ago
1
Fix the modif. kin. en. units bug

#4 ZofiaTr closed 7 years ago
1
To do: Add solvent solute separation

#3 ZofiaTr opened 7 years ago
0
Move all run_langevin like methods to use new API

#2 jchodera closed 7 years ago
0
Change print statements to work with python 3.x

#1 jchodera closed 7 years ago
0

ZofiaTr / DFM

issues

enhanced sampling with the dimer

Temperature in the general case

RMSD neighborsearch

Fix the modif. kin. en. units bug

To do: Add solvent solute separation

Move all run_langevin like methods to use new API

Change print statements to work with python 3.x