Stephen Farr
Stephen Farr
I am using a linux machine which does not have CUDA and does not have NVIDIA GPUS. When I install the latest version of opemm-torch and openmm using this command:...
Address #64 * Provides a conda environment file * update build instructions in README
Hello, is it possible to use the functional wB97m-D3BJ in gpu4pyscf? It is wB97m-V with the VV10 replaced with D3(BJ). https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00842 It is available in PSI4 but I would like...
There was a bugfix in openmm-ml https://github.com/openmm/openmm-ml/pull/56 that also needs to be updated in the [example notebook](https://github.com/openmm/openmm_workshop_july2023/blob/main/section_3/machine_learning_potentials.ipynb). The example will behave correctly but only because the ML region is a...
The `nglview` package does not work when running the notebooks in Colab. It would be great to have it working so people can quickly visualize the molecules/trajectories directly in the...
We should improve the prerequisites for this workshop material. This workshop is not intended to be an introduction to MD/Python/Jupyter. We should provide links to good suggested material on the...
### Checklist - [X] I added a descriptive title - [X] I searched open requests and couldn't find a duplicate ### What is the idea? For compatibility reasons I need...
Has anyone build this package on windows successfully where it runs on a CUDA GPU? I did try this before but did not have success. #89
### Describe the bug If I try and do Index.restore(, view=True) on an index file created by a different user I get an error: ``` Traceback (most recent call last):...
Hello, is it possible to set the psi4 memory limit when running RESP? Or can it be made possible? Is could be a "memory X GB" in the template: https://github.com/openforcefield/openff-recharge/blob/main/openff/recharge/data/psi4/input.dat