$FFPDB group    (optional, relevant if QuanPol is used)                         
Simply pasting a PDB text file into $FFPDB may work.                            
(1). H atoms must be added beforehand, and must appear                          
     at the correct places in the PDB file.  Currently                          
     QuanPol cannot add any missing atoms.  The CHIMERA                         
     program from UCSF can be used to add H atoms and                           
     generate PDB files for QuanPol use.                                        
(2). PDB format is enforced.  Sequential numbers are not                        
     used by QuanPol. Chemical symbols are used.                                
(3). Multiple chains are allowed. 'TER' lines can be used,                      
     but not necessary.                                                         
(4). SSBOND lines are required to define S-S bonds.                             
(5). Most PDB metal ions can be processed by QuanPol and                        
     assigned integer charges, Lennard-Jones potential and                      
     effective QMREP potential.  No bonds, angles and                           
     dihedral angles will be assigned to them by QuanPol.                       
(6). Water section must be the last section of the PDB.                         
     The potential of these waters is set by ITYPWAT.                           
     A hydroxyl group can be obtained by manually editing                       
     a water (can be purposely moved to be the last atom                        
     of the PDB file) in the QuanPol generated $FFDATA.                         
(7). Small molecules in PDB should be processed separately                      
     and recombined using ICOMBIN=1, 2, or 3.                                   
Use a $END line to end $FFPDB.                                                  
  The remaining groups apply only to MCSCF and CI runs.                         
          * * * * * * * * * * * * * * * * * * *                                 
           For hints on how to do MCSCF and CI                                  
          see the 'further information' section                                 
          * * * * * * * * * * * * * * * * * * *                                 

generated on 7/7/2017