torchmd-cg
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torchmd
Example to fit parameters and run CG simulations using TorchMD and Schnet
Could you kindly provide clarification on the process used to generate the .npy file from the .xtc file? In the TorchMD tutorial, the chignolin_ca_coords.npy file is used as the input....
Hi, there is a problem in Chignolin_Coarse-Grained_Tutorial.ipynb: `>>> make_deltaforces(coords_npz, forces_npz, delta_forces_npz, forcefield, psf, exclusions, device, forceterms) Check for broken coords. 100%|███████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 9/9 [00:00
Hi, I am trying to run the tutorial. I don't know how to solve the following error, arises when running the train.py step: **ERROR:** /home/poasibrd/anaconda3/envs/david/lib/python3.10/site-packages/torchvision/io/image.py:13: UserWarning: Failed to load image...
Hello, I have an issue during the training step: **File "/home/UFAD/zzhang2/anaconda3/envs/torchmd-net/lib/python3.10/site-packages/pytorch_lightning/trainer/trainer.py", line 1277, in _log_hyperparams raise MisconfigurationException( pytorch_lightning.utilities.exceptions.MisconfigurationException: Error while merging hparams: the keys ['dtype'] are present in both the...
Hi! During the simulation step, we have this issue  I've noticed in the old torchmdnet legacy there is a file called torchmdcalc.py in /torchmdnet/nnp/calculators/ but in the updated one...
After successfully run the tutorial, I built a small system to test (C10H22). All the pre-steps run without problem (the delta-force preparation and embedding preparation). When I start to train...
I am trying to run the walkthrough tutorial on Chignoline and got the following error at initial step to generate the psf file, can you tell me what I missed?...
Update with a warning for the users to use torchmd-net-legacy
