Hello Qiong,
if `which MMPBSA` finds the wrong executable, the order of directories
still is wrong in your PATH environment variable. Make sure that your
new AMBERHOME directory appears in $PATH before any other Amber-related
directories. By doing so, your shell will find and use the MMPBSA
executable in your new AMBERHOME directory.
You accomplish that via e.g.
export AMBERHOME=/home/user/amber11
export PATH=${AMBERHOME}/bin\:${PATH}
This *prepends* your AMBERHOME/bin directory to your PATH.
You have to make sure by yourself that after executing these lines no
other script is prepending a 'wrong' directory to the PATH. In any case,
if you still have problems, you should validate the order of directory
occurrences in PATH manually:
echo $PATH
Hope this helps,
Jan-Philip
On 05/22/2012 04:59 PM, Qiong Zhang wrote:
> export AMBERHOME=/home/user/amber11
> export PATH=$PATH:=/home/user/amber11/bin:/directory on cluster for
> amber/amber11/bin
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 22 2012 - 08:30:07 PDT
