torchmd / torchmd-protein-thermodynamics

Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

torchmd/torchmd-protein-thermodynamics Issues

Chignolin forces shape mismatch
Closed 3 months ago3
Duplicate bond entries with different parameters in prior force field
Closed 3 months ago2
Question about Force Mapping for CG force
Closed 3 months ago2
Questions about units and data
Closed 3 months ago2
Units in prior force field
Updated 4 months ago
How to build a CG-NNP when the system contains two different proteins?
Closed 4 months ago4
How to choose parameter when plotting free energy surfaces？
Updated 4 months ago2
Inquiry on Reproducing Min RMSD Results for Homeodomain with Provided Trajectories and Reference Structures
Closed 4 months ago2
Refernece MD data
Closed 4 months ago4
Tips to Speed up Simulations?
Closed 4 months ago11
HTMD version
Updated 4 months ago1
Missing files/error in Reference Markov state model simulation analysis
Closed 5 months ago4
version of torchmd-net used for this work
Updated 7 months ago2
Unknown argument in config file: inference_batchsize
Updated 8 months ago
What are the units of coordinates and forces
Closed 8 months ago2
Conda load two envs
Updated a year ago
Permission denied when downloading .npy files
Closed a year ago4
Question: Do you think we can use it for ddG prediction?
Closed a year ago3
Dataset Links not functional
Closed a year ago2