Fast MBAR program; 

syntax:  mbar PARAMETER_FILE DATA_FILE [guess [debug]] [> weights_file]

 
**** PARAMETER_FILE is the state file expressing the (inverse) temperatures
of the replica as beta_k/beta_0 where beta_0 refers to the target replica.    
It contains as many lines as replicas. 

**** DATA_FILE is the (adimensional energy) data file (energy are obtained
by multiplying by RT) and contains all unscaled energies sampled in
the Generalized Ensemble.  N.B. If the temperature of the target
replica is, e.g., 300 K, this mbar input file can be generated from the
energy file produced by the ORAC program (see reference manual
http://www.chim.unifi.it/orac/orac-manual.pdf) with the command: 

$ awk '{print $2, $3/2.4942, $4/2.4942, $5/2.4942}' orac_energy_file>mbar.dat.  

For each point in DATA_FILE the state and the energy are
given. mbar can be used also in H-REM solute tempering with three
different energy scaling protocols (see e.g. reference manual
http://www.chim.unifi.it/orac/orac-manual.pdf)

**** guess: if .true. BAR estimate for contiguous replicas is used.

       DEFAULT=T 

**** debug: if .true. energies are printed out 
       DEFAULT=F 
 
***** weights_file: it contains the MBAR weight for each GE point whose
(unscaled) energies are specified in fileDATA are printed to StOUT.

To compile the program go in the src dir and just do 

$ make

N.B. gfortran version 4.5 or higher is needed for compilation.


 