Timemachine Demo

Notebook introducing the timemachine molecular dynamics engine with simple examples of vacuum Langevin dynamics and free energy calculations.

Quick start

An OpenEye license is currently required. Specify the path to the license file, e.g. by setting OE_DIR:
```
export OE_DIR=~/.openeye
```

To enable CUDA support (requires Linux and a compatible GPU), install CUDA Toolkit 11.6 or greater. Otherwise, set
```
export SKIP_CUSTOM_OPS=1
```
to skip building CUDA kernels.

Install and activate environment with conda (or mamba)

conda env create -f environment.yml -n timemachine-demo
conda activate timemachine-demo

Install the Nix package manager and enable flakes support.
To enter a reproducible Jupyter Lab environment with all the required dependencies
```
nix run
```
To enter a development environment
```
nix develop
```

Name		Name	Last commit message	Last commit date
Latest commit History 19 Commits
examples		examples
nix		nix
.envrc		.envrc
README.md		README.md
environment.yml		environment.yml
flake.lock		flake.lock
flake.nix		flake.nix
main.ipynb		main.ipynb