AutoDock4，AutoDock_vina安装（星逸集群）

最新推荐文章于 2025-04-18 19:50:11 发布

weixin_49452153

最新推荐文章于 2025-04-18 19:50:11 发布

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分类专栏：天河集群软件安装文章标签： linux

本文链接：https://blog.csdn.net/weixin_49452153/article/details/139167762

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一、环境

#其实autodock4和autodock_vina都是用的gcc，没必要选intel环境
module load intel/oneapi2023.2_noimpi
module load mpi/mpich/4.1.2-icc-oneapi2023.2-ch4

二、 AutoDock4源码下载及安装

wget https://autodock.scripps.edu/wp-content/uploads/sites/56/2021/10/autodocksuite-4.2.6-src.tar.gz
tar zxvf autodocksuite-4.2.6-src.tar.gz
cd src
# autodock4安装
cd autodock
mkdir build exec
cd build
CC=mpicc CXX=mpicxx FORTRAN=mpifort ../configure --prefix=/GLOBALFS/nscc-gz_qmo2/AutoDock/src/autodock/exec
make
make install
# autogrid4安装
cd ../../autogrid
mkdir build exec
cd build
CC=mpicc CXX=mpicxx FORTRAN=mpifort ../configure --prefix=/GLOBALFS/nscc-gz_qmo2/AutoDock/src/autogrid/exec
make
make install

三、AutoDock Vina源码下载及安装

wget https://github.com/ccsb-scripps/AutoDock-Vina/archive/refs/tags/v1.2.5.tar.gz
tar zxvf v1.2.5.tar.gz
cd AutoDock-Vina-1.2.5
cd build/linux/release/
make

报错`boost`找不到，安装`boost_1_85_0`

../../../src/lib/common.h:39:10: fatal error: boost/serialization/vector.hpp: No such file or directory
   39 | #include <boost/serialization/vector.hpp> // can't come before the above two - wart fixed in upcoming Boost versions
      |          ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
compilation terminated

mkdir ~/boost
cd ~/boost
wget https://archives.boost.io/release/1.85.0/source/boost_1_85_0.tar.gz
tar zxvf boost_1_85_0.tar.gz
cd boost_1_85_0/
./bootstrap.sh
./b2 install --prefix=/GLOBALFS/nscc-gz_qmo2/boost/boost

仍然报错，查看发现`/GLOBALFS/nscc-gz_qmo2/boost/boost/include`文件夹确实没有`convenience.hpp`文件，安装boost_1_61_0

../../../src/lib/vina.h:38:10: fatal error: boost/filesystem/convenience.hpp: No such file or directory
   38 | #include <boost/filesystem/convenience.hpp> // filesystem::basename

wget https://sourceforge.net/projects/boost/files/boost/1.61.0/boost_1_61_0.tar.gz
tar zxvf boost_1_61_0.tar.gz
cd boost_1_61_0
./bootstrap.sh
./b2 install --prefix=/GLOBALFS/nscc-gz_qmo2/boost/boost 
cd ~/AutoDock/AutoDock-Vina-1.2.5/build/linux/release
cat <<EOF > Makefile
BASE=/GLOBALFS/nscc-gz_qmo2/boost/boost
BOOST_VERSION=
BOOST_INCLUDE = $(BASE)/include
C_PLATFORM=-static -pthread
GPP=g++
C_OPTIONS= -g -std=gnu++11
BOOST_LIB_VERSION=

include ../../makefile_common
EOF
make