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Create AutoDock Vina Conda Environment on HPC#

This example will help you create an AutoDock Vina Conda environment on Pete.

- Follows [AutoDock Vina ReadTheDocs](https://autodock-vina.readthedocs.io/en/latest/index.html)
- Also helpful is the [ADFR Suite](https://autodock-vina.readthedocs.io/en/latest/index.html)
    - Helps with virtual screening, grids, covalent docking, etc.

  • Login to HPC

ssh van@pete.hpc.okstate.edu

  • Launch an interactive session on batch, and activate your conda environment

  • Create an environment named vina with python=3.10

conda create -n vina python=3.10

  • Install vina, nb_conda_kernels for jupyter, and other helpful libraries

conda install -c conda-forge vina nb_conda_kernels matplotlib pandas swig boost-cpp sphinx sphinx_rtd_theme

  • Install ADFR Suite, and download the linux tarball installer

  • Copy this file to Pete, and follow install instructions

cd ~/.Programs # or where-ever your Programs directory is
cd ADFRsuite_x86_64Linux_1.0
./install.sh
echo "export PATH=/path/to/Programs/ADFRsuite_x86_64Linux_1.0/bin:$PATH" >> ~/.bashrc
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