Installation
Requirements
mrDNA requires the following dependencies:
- Python 3.6+
- NumPy
- SciPy
- MDAnalysis (for certain functionality)
- CUDA Toolkit (for GPU acceleration)
- ARBD simulation engine
Installation Instructions
First make sure you have the cuda-toolkit installed. First download ARBD through a web browser. The following (untested) script can then be modified and used to install mrdna. Please report issues to Chris Maffeo.
# Customize the following
BUILD_DIR=/path/to/build-dir
export CUDA_PATH=/path/to/cuda-toolkit
# Unpack and build arbd
cd $BUILD_DIR
mv ~/Downloads/arbd*.tar.gz .
tar -xzf arbd*.tar.gz
cd arbd
cmake -S . -B build && (
cd build
make -j
)
cd ../../
## Verifying Installation
After installation, you can verify that mrDNA is working correctly by running a simple test:
```python
import mrdna
print(mrdna.__version__)
This should print the version number of the installed mrDNA package.