amber14安装

• 1、环境

  	 yum -y install gcc gcc-gfortran gcc-c++ flex tcsh zlib-devel \
       bzip2-devel libXt-devel libXext-devel libXdmcp-devel \
       tkinter openmpi openmpi-devel perl perl-ExtUtils-MakeMaker \
       patch bison boost-devel bzip2 lrzsz
  

• 2、上传包

   mkdir /soft
  

  将Amber14.tar.bz2、AmberTools15.tar.bz2、openmpi-1.8.6.tar.bz2上传至/soft 文件夹下

• 3、安装opmmpi

     cd /soft
     tar -jxvf openmpi-1.8.6.tar.bz2
     cd openmpi-1.8.6
    ./configure --prefix=/usr/local/openmpi
  

  完成后

  make all && make install
  

• 4、配置环境变量

   vim ~/.bashrc
  

  将下面的代码复制到该文件

   test -f /soft/amber14/amber.sh  && source /soft/amber14/amber.sh
   export AMBERHOME=/soft/amber14
   export PATH=/usr/local/openmpi/bin:$PATH
   export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/openmpi/lib
  

  保存后刷新配置文件

  source ~/.bashrc 
  

• 5、安装amber
  5.1 解压amber12和amberTools12

    tar -jxvf  Amber14.tar.bz2
    tar -jxvf AmberTools15.tar.bz2
  

  5.2 进入amber目录

   cd $AMBERHOME
   ./configure --with-python /usr/bin/python gnu
    make install
    make test