alphafold2_conda版安装

安装之前注意gcc版本，我用centos8的4.8.5装不了，后面自己安装的gcc8.4.0

1.

conda create -n af2 python=3.8 -y

2.

conda activate af2

3.

conda install -y -c nvidia cudnn==8.0.4

4.

conda install -y -c bioconda hmmer==3.3.2 kalign2==2.04

5.

conda install -c conda-forge -c bioconda hhsuite==3.3.0

6.

conda install -y -c conda-forge openmm=7.5.1 pdbfixer==1.7 pip

7.

pip3 install --upgrade pip && pip3 install -r ./requirements.txt

pip3 install  "jax[cuda111]" -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html

注：如果这步的jaxlib-0.1.69+cuda111没有装成功会报找不到gpu的错误（conda list | grep jax）。

8.

work_path=/home/jianghf/Programs/alphafold2

9.

cd ~/Programs/anaconda3/envs/af2/lib/python3.8/site-packages/

10.

patch -p0 < $work_path/docker/openmm.patch

运行命令：

run_alphafold.py --fasta_paths CYP71A1.fasta --output_dir .