Preview

data-driven-CVs-results
- ala2
  - 1_unbiased
    - INPUTS.A
      
      10.7 MB
    - INPUTS.B
      
      10.7 MB
  - 2_training_model
    - model.pt
      
      21.8 kB
    - training.png
      
      94.5 kB
  - 3_enhanced_sampling
    - OPESwt.cpp
      
      33.6 kB
    - PytorchModel.cpp
      
      4.3 kB
    - ala2.tpr
      
      12.6 kB
    - plumed.dat
      
      2.0 kB
  - 4_results
    - meta
      - COLVAR.0
        
        3.7 MB
      - COLVAR.1
        
        3.7 MB
      - COLVAR.2
        
        3.7 MB
      - COLVAR.3
        
        3.7 MB
      - COLVAR.4
        
        3.7 MB
      - COLVAR.5
        
        3.7 MB
      - COLVAR.6
        
        3.7 MB
      - COLVAR.7
        
        3.7 MB
      - COLVAR.8
        
        3.7 MB
      - COLVAR.9
        
        3.7 MB
      - deltaF.dat
        
        2.9 kB
      - fes.dat
        
        15.1 kB
    - opes
      - COLVAR.0
        
        4.2 MB
      - COLVAR.1
        
        4.2 MB
      - COLVAR.2
        
        4.2 MB
      - COLVAR.3
        
        4.2 MB
      - COLVAR.4
        
        4.2 MB
      - COLVAR.5
        
        4.2 MB
      - COLVAR.6
        
        4.2 MB
      - COLVAR.7
        
        4.2 MB
      - COLVAR.8
        
        4.2 MB
      - COLVAR.9
        
        4.2 MB
      - deltaF.dat
        
        2.9 kB
      - fes.dat
        
        15.1 kB
- aldol
  - 1_unbiased
    - INPUTS.P
      
      2.0 MB
    - INPUTS.R
      
      2.0 MB
  - 2_training_model
    - model.pt
      
      17.1 kB
    - model_with_weights.pt
      
      18.0 kB
  - 3_enhanced_sampling
    - Aldol_pm6.inp
      
      1.8 kB
    - Contacts.cpp
      
      11.0 kB
    - OPESwt.cpp
      
      33.6 kB
    - PytorchModel.cpp
      
      4.3 kB
    - plumed.dat
      
      1.3 kB
  - 4_results
    - contacts
      - COLVAR
        
        26.3 MB
      - fes-cc-oh1_kde-0.025.dat
        
        11.5 MB
      - fes-cc-oh2_kde-0.025.dat
        
        12.8 MB
      - fes-oh1-oh2_kde-0.025.dat
        
        11.6 MB
      - fes-with-der_kde-0.025.dat
        
        16.2 MB
      - fes_cc_block_average.dat
        
        37.2 kB
    - distances
      - COLVAR
        
        23.5 MB

data-driven-CVs-inputs-and-results.zip