amber9单机版安装

amber9单机版安装

1．安装

(1)把AMBER9.TGZ文件拷贝到/usr/local/

#cp–rf /media/AMBER9/AMBER.TGZ /usr/local/

(2)把AMBER9解压到/usr/local/amber9

#tar–zxvf AMBER9.TGZ

2．bugfix.all补丁  http://amber.scripps.edu下载

(1)bugfix.all拷贝到/usr/local/amber9目录下

#cp–rf bugfix.all /usr/local/amber9

(2)#cd /usr/local/amber9

#patch-p0 -N -r patch-rejects < bugfix.all

3．安装INTEL编译器intel fortran和intel c++

http://www.intel.com/cd/software/products/asmo-na/eng/282048.htm

http://www.intel.com/cd/software ... ers/clin/277618.htm

下载 l_cc_p_10.0.023_ia32.tar.gz 与 l_fc_p_10.0.023_ia32.tar.gz

解压文件并执行

#./install.sh ；按说明一步一步安装，默认安装在/opt/intel

安装libstdc++.so.5

#yum -y install compat-libstdc++-33


4．设置编译器环境

#vi/etc/profile

AMBERHOME=/usr/local/amber9

exportAMBERHOME

source/opt/intel/fc/10.0.023/bin/ifortvars.sh

source/opt/intel/cc/10.0.023/bin/iccvars.sh

保存并重启系统

5．进入AMBERHOME/src

#cd $AMBERHOME/src

#./configureifort_ia32

#makeserial

6．测试基本的AMBER

#cd$AMBERHOME/test

#maketest.serial