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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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