1．安裝
(1)把AMBER9.TGZ文件拷貝到/usr/local/
#cp–rf /media/AMBER9/AMBER.TGZ /usr/local/
(2)把AMBER9解壓到/usr/local/amber9
#tar–zxvf AMBER9.TGZ
2．bugfix.all補丁
http://amber.scripps.edu下載
(1)bugfix.all拷貝到/usr/local/amber9目錄下
#cp–rf bugfix.all /usr/local/amber9
(2)#cd /usr/local/amber9
#patch-p0 -N -r patch-rejects < bugfix.all
3．安裝INTEL編譯器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
下載 l_cc_p_10.0.023_ia32.tar.gz 與 l_fc_p_10.0.023_ia32.tar.gz
解壓文件并執(zhí)行
#./install.sh ；按說明一步一步安裝，默認安裝在/opt/intel
安裝libstdc++.so.5
#yum -y install compat-libstdc++-33
4．設(shè)置編譯器環(huán)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
保存并重啟系統(tǒng)
5．進入AMBERHOME/src
#cd $AMBERHOME/src
#./configureifort_ia32
#makeserial
6．測試基本的AMBER
#cd$AMBERHOME/test
#maketest.serial