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intorchmd/torchmd-net (press backspace or delete to remove)

Hello, everyone. I have a system (PDB) in which a membrane protein, GPCR, is inserted into a lipid bilayer and surrounded by water molecules for the purpose of biological research. This system also includes ...
  • SungminKo-smko
  • Opened 
    on Mar 18
  • #363

Hi developers, When I m trying to train with schnet architecture model, I m getting the following error. When I used graph-network I received the same error. How can I train schnet architecture using torchmd-net? ...
  • SoumyaCYZ
  • 7
  • Opened 
    on Mar 1
  • #362

Señor @RaulPPelaez @AdriaPerezCulubret @peastman @stefdoerr @guillemsimeon I m using the following parameters during training of alanine-dipeptide. But after training, I m getting some crazy ckpt files. ...
  • SoumyaCYZ
  • Opened 
    on Feb 4
  • #357

@RaulPPelaez @AdriaPerezCulubret @giadefa @guillemsimeon @raimis @peastman, It would be a great help if you help me to solve this error. python3 tcg.py 2025-02-03 22:04:41,264 - moleculekit.molecule - ...
  • SoumyaCYZ
  • 1
  • Opened 
    on Feb 3
  • #355

Respected Sir, Hope you are fine and doing well. When I m trying to convert pdb file of alanine dipeptide to psf file through torchmd_cg.utils.psfwriter it only selects the CA atom before training to torchmd-net. ...
  • SoumyaCYZ
  • 2
  • Opened 
    on Jan 25
  • #352

Respected Sir, Hope you are fine and doing well. Currently, I m learning amaro. I m using alanine dipeptide for this purpose. I performed 500 ns equilibrium simulation at 300 and 320 K temperatures in ...
  • SoumyaCYZ
  • 3
  • Opened 
    on Jan 23
  • #351

Hi, I am trying to use TorchMD_ET to make node-level predictions like partial charges by removing the aggregation in https://github.com/torchmd/torchmd-net/blob/main/torchmdnet/models/torchmd_et.py. It ...
  • arunraja-hub
  • 1
  • Opened 
    on Jan 14
  • #349

Hi, Thank you for maintaining great package. I want to simulate relatively larger system (~10000 atoms) using tensornet. After I finished to train model using TensorNet-SPICE.yaml, I tried to apply this ...
  • kei0822kei
  • 4
  • Opened 
    on Nov 7, 2024
  • #347

Help~ When I using from torchmdnet.models.model import load_model showing that ImportError: Could not find module torchmdnet_extensions in torchmd-net-main\torchmdnet\extensions
  • Tngyrn
  • Opened 
    on Oct 27, 2024
  • #346

I believe the MACEOFF dataset contains total energies, with the provided TensorNet-MACE.yaml it will not train properly. The losses diverge. It needs to be run with remove_ref_energy: true and a get_atomref() ...
  • sef43
  • Opened 
    on Oct 8, 2024
  • #344
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