torchmd
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torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
At the moment we use np.save(of the entire trajectory), we need to be able to append safely (I mean safely because I don't trust h5py to be able to do...
Hi, First of all I don't really know if this issue should be posted in "torchmd-cg", but since all repositories hang from "torchmd" i wanted to generalize in case the...
Motivated by this issue https://github.com/torchmd/torchmd/issues/56 I believe it would be worth to have a FAQ in the README page. I started it with the contents of the issue.
Hi, Is there any documentation on how to add a new FF to torch MD? e.g. [ALIGNN-FF](https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00096b). Its built on PyTorch and DGL.
Hello, I want to know whether torchMD is suitable for simulate multiple proteins with NNP model, and how to train such a NNP model ?
I'm getting different energy estimates in `forces.compute` vs. `gmx energy`, i.e. the `Bond` term from Gromacs and the `bonds` term from running `Epot = forces.compute(system.pos, system.box, system.forces, returnDetails=True)`differ by a...
Hello! 1. the installation instructions include a specific cudatoolkit, but I think the user needs to install cudatoolkit that fits their specific device. 2. Just running the basic Example, I'm...
We want to see an allosteric conformational change in our complex for a 10 to 15 millisecond time scale frame. We have plans to make the system hybrid. Water and...
