         *******************
	 * TESTS FOR  ORAC *
          *******************

- -----------------------------------------------------------------------
BEFORE RUNNING THE TESTS
-------------------------------------------------------------------------

* Build the appropriate executable of the ORAC program, e.g. :

   cd <orac6-root-dir>
   
   ./configure -INTEL -FFTW -OMP
   make

* Adjust the variables in the first section of the Makefile in this
  directory:

  O_BIN

and possibly

  O_ROOT 
  O_SRC  
  ORAC   


------------------------------------------------------------------------
TO RUN THE TESTS
------------------------------------------------------------------------

Tests are preferably run through `make'.


* to run all the serial tests in sequence:

  `make'
  
* to check differences between all tests and reference output:

   `make diff'

* to run individual tests (for example to produce x.out):

   `make x.out'



The tests will create several output files
 

* to remove all files created by the tests, type `make clean'

  

------------------------------------------------------------------------
SHORT DESCRIPTION OF TESTS
------------------------------------------------------------------------


- The input examples do the following operations:  

0.in -> 0.out   Produce minimized structure for solvated BPTI 
1.in -> 1.out   Run NVT simulation with r-RESPA of BPTI + 167 hoh
2.in -> 2.out   Add 284 dmso solvent molecules and run an NHP simulation.
3.in -> 3.out   warm start from restart file 
4.in -> 4.out   Compute harmonic frequencies of glycerol 
5.in -> 5.out   Dump history file for BPTI+ 167 hoh + 284 dmso
6a.in -> 6a.out  retrieve history file and compute g(r) 
6b.in -> 6b.out  retrieve history file and compute rms's
6c.in -> 6c.out  retrieve history file and compute vacf
7a.in -> 7a.out  Run AGBNP minimization for indole-imidazole complex in water (dielectric_out=80). 
                 Minim. pdb file is 1.agbnp.pdb.
                 The minimized complex is stacked. Frequencies are 
                 printed in file tmn-iam.1.frq      
7b.in -> 7b.out  Run AGBNP minimization in a low dielectric constant solvent (dielectric_out=5). 
                 Minim. pdb file is 2.agbnp.pdb. The minimized complex is non stacked.
                 Frequencies are printed in file tmn-iam.2.frq 
7c.in -> 7c.out  Run AGBNP minimization for indole-imidazole complex in vacuo.
                 Minim. pdb file is vacuo.pdb. The minimized complex is X-shaped.
                 Frequencies are printed in file tmn-iam.3.frq    

         WARNING: ../../lib/AGBNP.OPLS.param file is a test file for
         orac. AGBNP parameters in the this file are reasonable but
         the force field in the example is the amber FF while
         AGBNP.OPLS.param is optimized for OPLS FF (see README file in
         $ORAC/src/libagbnp/)

opls.in    : as 0.in, but using OPLS(2006)
charmm.in  : as 0.in, but using CHARMM36 
popc.in    : input example of membrane POPC bilayer simulation

- More comments inside *.in 

- Please read the manual ( ${ORAC_DIR}/doc/orac-manual.pdf ) for a
  detailed description of the program and its input
