oneskovic molecular_mechanics issues - Githubissues

oneskovic / molecular_mechanics

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System tests fail if device is gpu

#8 oneskovic opened 5 months ago
0
Refactoring, clean up main to be a CLI

#7 PavleSekesan closed 5 months ago
0
Merge master into forcefield parser

#6 oneskovic closed 6 months ago
0
Implement ff14sb parser

#5 oneskovic closed 5 months ago
0
Implement molecular dynamics using Verlet integration

#4 PavleSekesan closed 6 months ago
1
Use a more lightweight library for autodifferentiation

#3 PavleSekesan opened 6 months ago
0
Figure out how to parse pdb files to set up atom positions and connections

#2 PavleSekesan closed 6 months ago
0
Implement torsion forces and energy calculation

#1 PavleSekesan closed 6 months ago
1