brief description of OPUS-PSP calculater
tested to work on linux, ubuntu

usage:
1: 
./opus_psp < input

2: 
./opus_psp
(input your pdb filename)

notes:
"input" is the filename of input file, which contains a list of pdb filename line by line. While the output is printed on screen.

"dir" is another input file, indicating the directory of energy data files.

the following is one example of input file:

----------------
1bvc.pdb
1erc.pdb
1nkl.pdb
3lzt.pdb
----------------

the following is the corresponding output:

------------------------------
 OPUS-PSP calculater, by Mingyang Lu Nov.12.2008
                 1bvc.pdb   -2604.220   -2618.591      11.976
                 1erc.pdb    -392.027    -403.592       9.637
                 1nkl.pdb   -1046.687   -1071.067      20.316
                 3lzt.pdb   -2198.088   -2211.645      11.298
------------------------------

where the first column is the filename, second is the total energy, third is the orientation-dependent energy and fourth is the LJ repulsive energy.(weighting is 1.2 as shown in the paper)
