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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.