$GLBFRG group               (relevant to RUNTYP=GLOBOP)                         
   This group defines the sets of ab initio atoms in $DATA                      
that are treated as groups in Monte Carlo runs.  It also                        
defines any groups that are to be frozen, not moved during                      
the Monte Carlo search.                                                         
AIFRG  = an array assigning atoms to groups. Two styles                         
         are supported (the choice is made based on                             
         AIFRG(1): if it is nonzero, choice (a) is taken,                       
         otherwise AIFRG(1) is ignored and choice (b) is                        
         a) AIFRG(i)=m assigns atom i is to fragment m.                         
            AIFRG(i) must be given for each atom.                               
         b) the style is                                                        
            a1 a2 ... ak 0                                                      
            b1 b2 ... bm 0                                                      
            Elements a1...ak are assigned to fragment 1,                        
            then b1...bm are assigned to fragment 2,etc.                        
            An element is one of the following:                                 
                I    or   I -J                                                  
            where I means atom I, and a pair I,-J means                         
            the range of atoms I-J.  There must be no space                     
            after the "-"!                                                      
         AIFRG(1)=1,1,1,2,2,1 is equivalent to                                  
         AIFRG(1)=0, 1,-3,6,0, 4,5,0                                            
         Both assign atoms 1,2,3 and 6 to fragment 1,                           
         and 4,5 to fragment 2.                                                 
NAICUT = automatically divides a molecule into fragments by                     
         assigning NAICUT atoms to each fragment (useful                        
         for something like water clusters).  This sets                         
         AIFRG, so it need not be included.  If 0, the                          
         automatic option is disabled. (default: 0)                             
IFXFMO = array of FMO fragments or ab initio groups that                        
         are not moved during the Monte Carlo search.                           
         if an optimization step (MCMIN or OPTN) is used,                       
         the fragment/group will likely be moved.                               
IBNDS  = Array of atoms to be positionally linked.                              
         example for two pairs between atoms 1 and 5,                           
         and 3 and 6.                                                           
PRSEP  = Maximum separation allowed for paired atoms.                           
         The default uses a formula using the average                           
         atomic radii of each element from Macmolplt, which                     
         are designed to approximate single bonds.                              
            PRSEP= (radius_atom1 + radius_atom2)*1.05                           
         To specify a different max separation, you MUST                        
         specify a value for each pair of bonded atoms                          
         given in IBNDS in the same order.  To use the                          
         default for a given pair, enter 0.                                     
         Example: for 3 pairs with a non-default maximum                        
         separation for the second pair given in IBNDS use                      
         PRSEP(1)=0,X,0 where X is the desired separation                       
INDEP  = Integer flag that toggles whether translations                         
         of fragments connected by paired atoms are                             
         propagated to all other connected fragments.                           
         A value of 1 disables propagation. (Default=0)                         

generated on 7/7/2017