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Evan Pretti's avatar
Add LCPO method (#5130)  
Evan Pretti committed
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%VERSION  VERSION_STAMP = V0001.000  DATE = 12/04/25  11:41:58                  
%FLAG TITLE                                                                     
%FORMAT(20a4)                                                                   
OP3                                                                             
%FLAG POINTERS                                                                  
%FORMAT(10I8)                                                                   
       3       2       3       0       0       0       0       0       0       0
       4       1       0       0       0       2       0       0       2       0
       0       0       0       0       0       0       0       0       3       0
       0
%FLAG ATOM_NAME                                                                 
%FORMAT(20a4)                                                                   
O   H1  H2  
%FLAG CHARGE                                                                    
%FORMAT(5E16.8)                                                                 
 -1.63120563E+01  8.15602815E+00  8.15602815E+00
%FLAG ATOMIC_NUMBER                                                             
%FORMAT(10I8)                                                                   
       8       1       1
%FLAG MASS                                                                      
%FORMAT(5E16.8)                                                                 
  1.60000000E+01  1.00800000E+00  1.00800000E+00
%FLAG ATOM_TYPE_INDEX                                                           
%FORMAT(10I8)                                                                   
       1       2       2
%FLAG NUMBER_EXCLUDED_ATOMS                                                     
%FORMAT(10I8)                                                                   
       2       1       1
%FLAG NONBONDED_PARM_INDEX                                                      
%FORMAT(10I8)                                                                   
       1       2       2       3
%FLAG RESIDUE_LABEL                                                             
%FORMAT(20a4)                                                                   
WAT 
%FLAG RESIDUE_POINTER                                                           
%FORMAT(10I8)                                                                   
       1
%FLAG BOND_FORCE_CONSTANT                                                       
%FORMAT(5E16.8)                                                                 
  5.53000000E+02  5.53000000E+02
%FLAG BOND_EQUIL_VALUE                                                          
%FORMAT(5E16.8)                                                                 
  1.59850700E+00  9.78882000E-01
%FLAG ANGLE_FORCE_CONSTANT                                                      
%FORMAT(5E16.8)                                                                 

%FLAG ANGLE_EQUIL_VALUE                                                         
%FORMAT(5E16.8)                                                                 

%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
%FORMAT(5E16.8)                                                                 

%FLAG DIHEDRAL_PERIODICITY                                                      
%FORMAT(5E16.8)                                                                 

%FLAG DIHEDRAL_PHASE                                                            
%FORMAT(5E16.8)                                                                 

%FLAG SCEE_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 

%FLAG SCNB_SCALE_FACTOR                                                         
%FORMAT(5E16.8)                                                                 

%FLAG SOLTY                                                                     
%FORMAT(5E16.8)                                                                 
  0.00000000E+00  0.00000000E+00
%FLAG LENNARD_JONES_ACOEF                                                       
%FORMAT(5E16.8)                                                                 
  6.83998173E+05  0.00000000E+00  0.00000000E+00
%FLAG LENNARD_JONES_BCOEF                                                       
%FORMAT(5E16.8)                                                                 
  6.68638633E+02  0.00000000E+00  0.00000000E+00
%FLAG BONDS_INC_HYDROGEN                                                        
%FORMAT(10I8)                                                                   
       3       6       1       0       3       2       0       6       2
%FLAG BONDS_WITHOUT_HYDROGEN                                                    
%FORMAT(10I8)                                                                   

%FLAG ANGLES_INC_HYDROGEN                                                       
%FORMAT(10I8)                                                                   

%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
%FORMAT(10I8)                                                                   

%FLAG DIHEDRALS_INC_HYDROGEN                                                    
%FORMAT(10I8)                                                                   

%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
%FORMAT(10I8)                                                                   

%FLAG EXCLUDED_ATOMS_LIST                                                       
%FORMAT(10I8)                                                                   
       2       3       3       0
%FLAG HBOND_ACOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBOND_BCOEF                                                               
%FORMAT(5E16.8)                                                                 

%FLAG HBCUT                                                                     
%FORMAT(5E16.8)                                                                 

%FLAG AMBER_ATOM_TYPE                                                           
%FORMAT(20a4)                                                                   
OW  HW  HW  
%FLAG TREE_CHAIN_CLASSIFICATION                                                 
%FORMAT(20a4)                                                                   
BLA BLA BLA 
%FLAG JOIN_ARRAY                                                                
%FORMAT(10I8)                                                                   
       0       0       0
%FLAG IROTAT                                                                    
%FORMAT(10I8)                                                                   
       0       0       0
%FLAG RADIUS_SET                                                                
%FORMAT(1a80)                                                                   
ArgH and AspGluO modified Bondi2 radii (mbondi3)                                
%FLAG RADII                                                                     
%FORMAT(5E16.8)                                                                 
  1.50000000E+00  1.20000000E+00  1.20000000E+00
%FLAG SCREEN                                                                    
%FORMAT(5E16.8)                                                                 
  8.50000000E-01  8.50000000E-01  8.50000000E-01
%FLAG IPOL                                                                      
%FORMAT(1I8)                                                                    
       0