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aimmd 0.9.3 documentation
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Overview
aimmd.distributed
TPS 1: Setup and run simulation
TPS 2: Continue simulation
TPS 3: Analyze simulation
TPS 4: Rerun with changed parameters or recover crashed simulations
TPS with EQ SPs 1: Generate SPs from UmbrellaSampling
TPS with EQ SPs 2: Setup and run simulation
TPS with EQ SPs 3: Continue and analyze simulation
TPS with EQ SPs 4: Rerun with changed parameters or recover crashed simulations
Committor simulation
Advanced topics: Customizing your TPS simulations using BrainTasks
classic
Toy system(s)
1 toy pytorch simple: setup
1 toy pytorch simple: setup XY diagpotential (Hummer-Szabo potential)
2 toy pytorch simple: continuing simulations
3 toy symbolic regression
4 toy: loading and saving rcmodels
1.5 toy pytorch multidomain model: setup
1 toy tensorflow simple: setup
Lithium chloride dissociation
1 pytorch ResNet reduced symmetry functions
2 emulate production and postprocessing training pytorch pyramid SNN, ResNet top
2 emulate production and postprocessing training pytorch pyramidal ResNet
2 committor cross correlation
1 keras ResNet reduced symmetry functions
LiCl ion pair dissociation in water
2 emulate production and postprocessing training
Capped alanine dipeptide
1 pytorch: setup and TPS
2: analysis
ANN assisted TPS on capped alanine dipeptide 1
1.5 keras: continue TPS with new storage
Changelog and Indices
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Contents
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