towhee_ff Version
          14
Number of Nonbonded Types
          21
Potential Type
Lennard-Jones                 
Classical Mixrule
Lorentz-Berthelot             
Atom Type Number
           1
Nonbond Coefficients
    0.3730000000E+01
    0.1480000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1604260000E+02
Element
 C
Bond Pattern
ion  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH4       
CH4       
CH4       
CH4       
Atom Type Number
           2
Nonbond Coefficients
    0.3825000000E+01
    0.1006000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp3eth 
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
           3
Nonbond Coefficients
    0.3857000000E+01
    0.1026000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp3pro 
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
           4
Nonbond Coefficients
    0.3910000000E+01
    0.1039989390E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp3gen 
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
           5
Nonbond Coefficients
    0.3880000000E+01
    0.7823000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp3isob
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
           6
Nonbond Coefficients
    0.3900000000E+01
    0.7950000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp32mb 
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
           7
Nonbond Coefficients
    0.3910000000E+01
    0.7450000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp3neop
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
           8
Nonbond Coefficients
    0.3870000000E+01
    0.7450000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp322db
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
           9
Nonbond Coefficients
    0.3850000000E+01
    0.7000000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp3mesc
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
          10
Nonbond Coefficients
    0.3820000000E+01
    0.8300000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp3etsc
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
          11
Nonbond Coefficients
    0.3850000000E+01
    0.1000000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH3sp3pene
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
          12
Nonbond Coefficients
    0.3930000000E+01
    0.4579946336E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1402680000E+02
Element
 C
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH2sp3    
Csp3      
CH2sp3    
CH2sp3    
Atom Type Number
          13
Nonbond Coefficients
    0.3850000000E+01
    0.3970000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1301890000E+02
Element
 C
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CHsp3     
Csp3      
CHsp3     
CHsp3     
Atom Type Number
          14
Nonbond Coefficients
    0.3790000000E+01
    0.8470000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1402680000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH2sp2eth 
Csp2      
CH2sp2    
CH2sp2    
Atom Type Number
          15
Nonbond Coefficients
    0.3720000000E+01
    0.9250000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1402680000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CH2sp2prim
Csp2      
CH2sp2    
CH2sp2    
Atom Type Number
          16
Nonbond Coefficients
    0.3770000000E+01
    0.4600000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1301890000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
CHsp2     
Csp2      
CHsp2     
CHsp2     
Atom Type Number
          17
Nonbond Coefficients
    0.3910000000E+01
    0.1700000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
Csp3      
Csp3      
Csp3      
Csp3      
Atom Type Number
          18
Nonbond Coefficients
    0.9800000000E+00
    0.3900000000E+01
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1007900000E+01
Element
 H
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
H_s       
H         
H         
H         
Atom Type Number
          19
Nonbond Coefficients
    0.9800000000E+00
    0.3896803080E+01
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1007900000E+01
Element
 H
Bond Pattern
s    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
H_o       
H         
H         
H         
Atom Type Number
          20
Nonbond Coefficients
    0.2980000000E+01
    0.1079919594E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1599900000E+02
Element
 O
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
Osp3      
Osp3      
Osp3      
Osp3      
Atom Type Number
          21
Nonbond Coefficients
    0.3720000000E+01
    0.2500000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.3206600000E+02
Element
 S
Bond Pattern
p    
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
NERDv3    
Atom Names
S_sh2     
S         
S         
S         
Number of Bonded Terms
           5
Bond Type Number
           1
Bond Style
           2
Bond Coefficients
    0.1540000000E+01
    0.1683803800E+06
Vibration Order
wild      
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           2
Atom Names
Csp3       Csp3      
Csp3       Csp2      
Bond Type Number
           2
Bond Style
           2
Bond Coefficients
    0.1340000000E+01
    0.4825000000E+05
Vibration Order
wild      
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
Csp2       Csp2      
Bond Type Number
           3
Bond Style
           2
Bond Coefficients
    0.1365000000E+01
    0.4825000000E+05
Vibration Order
wild      
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
S          H         
Bond Type Number
           4
Bond Style
           2
Bond Coefficients
    0.1428000000E+01
    0.1984483050E+06
Vibration Order
wild      
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
Csp3       Osp3      
Bond Type Number
           5
Bond Style
           2
Bond Coefficients
    0.9610000000E+00
    0.3127064200E+06
Vibration Order
wild      
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
Osp3       H         
Number of Angle Terms
           6
Angle Type Number
           1
Angle Style
           1
Angle Coefficients
    0.1140000000E+03
    0.4570324600E+05
Angle Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
          10
Atom Names
CH3sp3     CH2sp3     CH3sp3    
CH3sp3     CH2sp3     CH2sp3    
CH3sp3     CH2sp3     CHsp3     
CH3sp3     CH2sp3     Csp3      
CH2sp3     CH2sp3     CH2sp3    
CH2sp3     CH2sp3     CHsp3     
CH2sp3     CH2sp3     Csp3      
CHsp3      CH2sp3     CHsp3     
CHsp3      CH2sp3     Csp3      
Csp3       CH2sp3     Csp3      
Angle Type Number
           2
Angle Style
           1
Angle Coefficients
    0.1094000000E+03
    0.3125000000E+05
Angle Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
          20
Atom Names
CH3sp3     CHsp3      CH3sp3    
CH3sp3     CHsp3      CH2sp3    
CH3sp3     CHsp3      CHsp3     
CH3sp3     CHsp3      Csp3      
CH2sp3     CHsp3      CH2sp3    
CH2sp3     CHsp3      CHsp3     
CH2sp3     CHsp3      Csp3      
CHsp3      CHsp3      CHsp3     
CHsp3      CHsp3      Csp3      
Csp3       CHsp3      Csp3      
CH3sp3     Csp3       CH3sp3    
CH3sp3     Csp3       CH2sp3    
CH3sp3     Csp3       CHsp3     
CH3sp3     Csp3       Csp3      
CH2sp3     Csp3       CH2sp3    
CH2sp3     Csp3       CHsp3     
CH2sp3     Csp3       Csp3      
CHsp3      Csp3       CHsp3     
CHsp3      Csp3       Csp3      
Csp3       Csp3       Csp3      
Angle Type Number
           3
Angle Style
           1
Angle Coefficients
    0.1240000000E+03
    0.3125000000E+05
Angle Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           2
Atom Names
CH2sp2     CHsp2      CH3sp3    
CH2sp2     CHsp2      CH2sp3    
Angle Type Number
           4
Angle Style
           1
Angle Coefficients
    0.9150000000E+02
    0.3125000000E+05
Angle Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
H          S          H         
Angle Type Number
           5
Angle Style
           1
Angle Coefficients
    0.1080000000E+03
    0.6013585000E+05
Angle Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           2
Atom Names
CH2sp3     CH2sp3     Osp3      
CH3sp3     CH2sp3     Osp3      
Angle Type Number
           6
Angle Style
           1
Angle Coefficients
    0.1075000000E+03
    0.2766249100E+05
Angle Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
CH2sp3     Osp3       H         
Number of Torsion Terms
           7
Torsion Type Number
           1
Torsion Style
          11
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.0000000000E+00
    0.3550400000E+03
   -0.6819000000E+02
    0.7913200000E+03
Torsion Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CH2sp3     CH2sp3     Cwild     
Torsion Type Number
           2
Torsion Style
          11
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.0000000000E+00
    0.3550420584E+03
   -0.6819405390E+02
    0.7912675143E+03
Torsion Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
CH3sp3     CH2sp3     CH2sp3     CH2sp3    
Torsion Type Number
           3
Torsion Style
          11
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.1416300000E+04
    0.3983000000E+03
    0.1391200000E+03
   -0.9012000000E+03
Torsion Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CH2sp3     CHsp3      Cwild     
Torsion Type Number
           4
Torsion Style
          11
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.0000000000E+00
    0.0000000000E+00
    0.0000000000E+00
    0.1635700000E+04
Torsion Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           4
Atom Names
Cwild      CHsp3      CHsp3      Cwild     
Cwild      CH2sp3     Csp3       Cwild     
Cwild      CHsp3      Csp3       Cwild     
Cwild      Csp3       Csp3       Cwild     
Torsion Type Number
           5
Torsion Style
          11
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.4797000000E+02
    0.8631000000E+02
   -0.1097100000E+03
    0.2820800000E+03
Torsion Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CH2sp3     CHsp2      CH2sp2    
Torsion Type Number
           6
Torsion Style
          11
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.2320041093E+03
    0.3563650471E+03
   -0.4721866942E+03
    0.1119849799E+04
Torsion Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           1
Atom Names
CH2sp3     CH2sp3     CH2sp3     Osp3      
Torsion Type Number
           7
Torsion Style
          11
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.0000000000E+00
    0.3592515679E+03
    0.5905340470E+02
    0.2208188412E+03
Torsion Order
wild           
Force Field Name
NERDv3    
Number of Atoms with Same Parameters  
           2
Atom Names
CH2sp3     CH2sp3     Osp3       H         
CH3sp3     CH2sp3     Osp3       H         
Number of Improper Terms
           0
Number of Angle-Angle Terms
           0
Number of One-Five Types
           0
Number of Bond Increments
           0
