towhee_ff Version
          14
Number of Nonbonded Types
          29
Potential Type
Lennard-Jones                 
Classical Mixrule
Lorentz-Berthelot             
Atom Type Number
           1
Nonbond Coefficients
    0.3390000000E+01
    0.1160000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.3994800000E+02
Element
Ar
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Ar        
none      
none      
none      
Atom Type Number
           2
Nonbond Coefficients
    0.3730000000E+01
    0.1480000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1604260000E+02
Element
 C
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
CH4       
none      
none      
none      
Atom Type Number
           3
Nonbond Coefficients
    0.3750000000E+01
    0.9800000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1503470000E+02
Element
 C
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
CH3*(sp3) 
Csp3      
CH3sp3    
CH3sp3    
Atom Type Number
           4
Nonbond Coefficients
    0.3950000000E+01
    0.4600000000E+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
TraPPE-UA 
Atom Names
CH2**(sp3)
Csp3      
CH2sp3    
CH2sp3    
Atom Type Number
           5
Nonbond Coefficients
    0.3675000000E+01
    0.8500000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1402690000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
CH2=*(sp2)
Csp2      
CH2sp2    
CH2sp2    
Atom Type Number
           6
Nonbond Coefficients
    0.4680000000E+01
    0.1000000000E+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
TraPPE-UA 
Atom Names
CHccc(sp3)
Csp3      
CHsp3     
CHsp3     
Atom Type Number
           7
Nonbond Coefficients
    0.4330000000E+01
    0.1000000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1301910000E+02
Element
 C
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
CHcco(sp3)
Csp3      
CHsp3     
CHsp3     
Atom Type Number
           8
Nonbond Coefficients
    0.4680000000E+01
    0.1000000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1301910000E+02
Element
 C
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
CHccs(sp3)
Csp3      
CHsp3     
CHsp3     
Atom Type Number
           9
Nonbond Coefficients
    0.3730000000E+01
    0.4700000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1301910000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
CHc=c(sp2)
Csp2      
CHsp2     
CHsp2     
Atom Type Number
          10
Nonbond Coefficients
    0.3520000000E+01
    0.5400000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1301910000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
CHc=o(sp2)
CHc=o(sp2)
CHc=o(sp2)
CHsp2     
Atom Type Number
          11
Nonbond Coefficients
    0.3695000000E+01
    0.5050000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1301910000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
CHaa(aro) 
Caro      
CHaro     
CHaro     
Atom Type Number
          12
Nonbond Coefficients
    0.6400000000E+01
    0.5000000000E+00
    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
TraPPE-UA 
Atom Names
Ccccc(sp3)
Csp3      
Csp3      
Csp3      
Atom Type Number
          13
Nonbond Coefficients
    0.5800000000E+01
    0.5000000000E+00
    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
TraPPE-UA 
Atom Names
Cccco(sp3)
Csp3      
Csp3      
Csp3      
Atom Type Number
          14
Nonbond Coefficients
    0.3850000000E+01
    0.2000000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Ccc=c(sp2)
Csp2      
Csp2      
Csp2      
Atom Type Number
          15
Nonbond Coefficients
    0.3820000000E+01
    0.4000000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Ccc=o(sp2)
Ccc=o(sp2)
Ccc=o(sp2)
Csp2      
Atom Type Number
          16
Nonbond Coefficients
    0.3880000000E+01
    0.2100000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Caac(aro) 
Caro      
Caro      
Caro      
Atom Type Number
          17
Nonbond Coefficients
    0.3700000000E+01
    0.3000000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Caaa(aro) 
Caro      
Caro      
Caro      
Atom Type Number
          18
Nonbond Coefficients
    0.3900000000E+01
    0.4100000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Cco=o(sp2)
Cco=o(sp2)
Cco=o(sp2)
Cco=o(sp2)
Atom Type Number
          19
Nonbond Coefficients
    0.3110000000E+01
    0.4000000000E+01
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.4002600000E+01
Element
He
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
He        
none      
none      
none      
Atom Type Number
          20
Nonbond Coefficients
    0.0000000000E+00
    0.0000000000E+00
    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
TraPPE-UA 
Atom Names
Ho        
Ho        
Ho        
Ho        
Atom Type Number
          21
Nonbond Coefficients
    0.0000000000E+00
    0.0000000000E+00
    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
TraPPE-UA 
Atom Names
Hoacid    
Hoacid    
Hoacid    
Hoacid    
Atom Type Number
          22
Nonbond Coefficients
    0.0000000000E+00
    0.0000000000E+00
    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
TraPPE-UA 
Atom Names
Hs        
Hs        
Hs        
Hs        
Atom Type Number
          23
Nonbond Coefficients
    0.3020000000E+01
    0.9300000000E+02
    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
TraPPE-UA 
Atom Names
Och(sp3)  
Och(sp3)  
Och(sp3)  
Och(sp3)  
Atom Type Number
          24
Nonbond Coefficients
    0.2800000000E+01
    0.5500000000E+02
    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
TraPPE-UA 
Atom Names
Occ(sp3)  
Occ(sp3)  
Occ(sp3)  
Occ(sp3)  
Atom Type Number
          25
Nonbond Coefficients
    0.3050000000E+01
    0.7900000000E+02
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.1599900000E+02
Element
 O
Bond Pattern
sp2  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
O=c(sp2)  
O=c(sp2)  
O=c(sp2)  
O=c(sp2)  
Atom Type Number
          26
Nonbond Coefficients
    0.3620000000E+01
    0.2320000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.3206500000E+02
Element
 S
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Sch(sp3)  
Sch(sp3)  
Sch(sp3)  
Sch(sp3)  
Atom Type Number
          27
Nonbond Coefficients
    0.3580000000E+01
    0.1990000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.3206500000E+02
Element
 S
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Scc(sp3)  
Scc(sp3)  
Scc(sp3)  
Scc(sp3)  
Atom Type Number
          28
Nonbond Coefficients
    0.3720000000E+01
    0.1650000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.3206500000E+02
Element
 S
Bond Pattern
sp3  
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Scs(sp3)  
Scs(sp3)  
Scs(sp3)  
Scs(sp3)  
Atom Type Number
          29
Nonbond Coefficients
    0.3600000000E+01
    0.1800000000E+03
    0.0000000000E+00
    0.0000000000E+00
Mass
    0.3206500000E+02
Element
 S
Bond Pattern
arom 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
TraPPE-UA 
Atom Names
Scc(aro)  
Scc(aro)  
Scc(aro)  
Scc(aro)  
Number of Bonded Terms
          15
Bond Type Number
           1
Bond Style
           1
Bond Coefficients
    0.1540000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
Csp3       Csp3      
Csp3       Csp2      
Csp3       Caro      
Bond Type Number
           2
Bond Style
           1
Bond Coefficients
    0.1330000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Csp2       Csp2      
Bond Type Number
           3
Bond Style
           1
Bond Coefficients
    0.1400000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Caro       Caro      
Bond Type Number
           4
Bond Style
           1
Bond Coefficients
    0.1430000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Csp3       Och(sp3)  
Bond Type Number
           5
Bond Style
           1
Bond Coefficients
    0.9450000000E+00
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Och(sp3)   Ho        
Bond Type Number
           6
Bond Style
           1
Bond Coefficients
    0.1410000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Occ(sp3)   Csp3      
Bond Type Number
           7
Bond Style
           1
Bond Coefficients
    0.1229000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Ccc=o(sp2) O=c(sp2)  
Bond Type Number
           8
Bond Style
           1
Bond Coefficients
    0.1217000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
CHc=o(sp2) O=c(sp2)  
Bond Type Number
           9
Bond Style
           1
Bond Coefficients
    0.1520000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
CHc=o(sp2) Csp3      
Ccc=o(sp2) Csp3      
Cco=o(sp2) Csp3      
Bond Type Number
          10
Bond Style
           1
Bond Coefficients
    0.1214000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cco=o(sp2) O=c(sp2)  
Bond Type Number
          11
Bond Style
           1
Bond Coefficients
    0.1364000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cco=o(sp2) Och(sp3)  
Bond Type Number
          12
Bond Style
           1
Bond Coefficients
    0.9700000000E+00
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Hoacid     Och(sp3)  
Bond Type Number
          13
Bond Style
           1
Bond Coefficients
    0.1340000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Sch(sp3)   Hs        
Bond Type Number
          14
Bond Style
           1
Bond Coefficients
    0.1820000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
Csp3       Sch(sp3)  
Csp3       Scc(sp3)  
Csp3       Scs(sp3)  
Bond Type Number
          15
Bond Style
           1
Bond Coefficients
    0.1710000000E+01
Vibration Order
wild      
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Caro       Scc(aro)  
Number of Angle Terms
          19
Angle Type Number
           1
Angle Style
           1
Angle Coefficients
    0.1140000000E+03
    0.3125000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           4
Atom Names
Cwild      CH2sp3     Cwild     
Cwild      Cwild      Sch(sp3)  
Cwild      Cwild      Scc(sp3)  
Cwild      Cwild      Scs(sp3)  
Angle Type Number
           2
Angle Style
           1
Angle Coefficients
    0.1120000000E+03
    0.3125000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CHsp3      Cwild     
Angle Type Number
           3
Angle Style
           1
Angle Coefficients
    0.1094700000E+03
    0.3125000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Csp3       Cwild     
Angle Type Number
           4
Angle Style
           1
Angle Coefficients
    0.1197000000E+03
    0.3521000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
Cwild      CHsp2      Cwild     
Cwild      Csp2       Cwild     
Angle Type Number
           5
Angle Style
           0
Angle Coefficients
    0.1200000000E+03
    0.1000000000E-04
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
Cwild      Caro       Cwild     
Cwild      CHaro      Cwild     
Angle Type Number
           6
Angle Style
           1
Angle Coefficients
    0.1094700000E+03
    0.2520000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           6
Atom Names
Cwild      CH2sp3     Och(sp3)  
Cwild      CHsp3      Och(sp3)  
Cwild      Csp3       Och(sp3)  
Cwild      CH2sp3     Occ(sp3)  
Cwild      CHsp3      Occ(sp3)  
Cwild      Csp3       Occ(sp3)  
Angle Type Number
           7
Angle Style
           1
Angle Coefficients
    0.1085000000E+03
    0.2770000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Och(sp3)   Ho        
Angle Type Number
           8
Angle Style
           1
Angle Coefficients
    0.1120000000E+03
    0.3020000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Occ(sp3)   Cwild     
Angle Type Number
           9
Angle Style
           1
Angle Coefficients
    0.1172000000E+03
    0.3125000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Ccc=o(sp2) Cwild     
Angle Type Number
          10
Angle Style
           1
Angle Coefficients
    0.1214000000E+03
    0.3125000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
Cwild      CHc=o(sp2) O=c(sp2)  
Cwild      Ccc=o(sp2) O=c(sp2)  
Angle Type Number
          11
Angle Style
           1
Angle Coefficients
    0.1070000000E+03
    0.8800000000E+04
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Hoacid     Och(sp3)   Cco=o(sp2)
Angle Type Number
          12
Angle Style
           1
Angle Coefficients
    0.1230000000E+03
    0.2015000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Och(sp3)   Cco=o(sp2) O=c(sp2)  
Angle Type Number
          13
Angle Style
           1
Angle Coefficients
    0.1110000000E+03
    0.1765000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
Och(sp3)   Cco=o(sp2) CH3sp3    
Och(sp3)   Cco=o(sp2) CH2sp3    
Angle Type Number
          14
Angle Style
           1
Angle Coefficients
    0.1260000000E+03
    0.2015000000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
O=c(sp2)   Cco=o(sp2) CH3sp3    
O=c(sp2)   Cco=o(sp2) CH2sp3    
Angle Type Number
          15
Angle Style
           1
Angle Coefficients
    0.9600000000E+02
    0.1691500000E+02
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Sch(sp3)   Hs        
Angle Type Number
          16
Angle Style
           1
Angle Coefficients
    0.9900000000E+02
    0.2277500000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Scc(sp3)   Cwild     
Angle Type Number
          17
Angle Style
           1
Angle Coefficients
    0.1030000000E+03
    0.2277500000E+05
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Scs(sp3)   Scs(sp3)  
Angle Type Number
          18
Angle Style
           0
Angle Coefficients
    0.1115000000E+03
    0.1000000000E-04
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Caro       Caro       Scc(aro)  
Angle Type Number
          19
Angle Style
           0
Angle Coefficients
    0.9220000000E+02
    0.1000000000E-04
Angle Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Caro       Scc(aro)   Caro      
Number of Torsion Terms
          24
Torsion Type Number
           1
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.3550300000E+03
   -0.6819000000E+02
    0.7913200000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
Cwild      CH2sp3     CH2sp3     Cwild     
Cwild      CH2sp3     Cco=o(sp2) Och(sp3)  
Torsion Type Number
           2
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
   -0.2510600000E+03
    0.4287300000E+03
   -0.1118500000E+03
    0.4412700000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
Cwild      CH2sp3     CHsp3      Cwild     
Cwild      CHsp3      CHsp3      Cwild     
Torsion Type Number
           3
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.0000000000E+00
    0.0000000000E+00
    0.4612900000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CH2sp3     Csp3       Cwild     
Torsion Type Number
           4
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.6885000000E+03
    0.8636000000E+02
   -0.1097700000E+03
   -0.2822400000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
Cwild      CH2sp3     CHsp2      CH2sp2    
Cwild      CH2sp3     CHsp2      CHsp2     
Cwild      CH2sp3     CHsp2      Csp2      
Torsion Type Number
           5
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.1766200000E+03
   -0.5334000000E+02
    0.7699300000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
Cwild      CH2sp3     CH2sp3     Och(sp3)  
Cwild      CH2sp3     CH2sp3     Occ(sp3)  
Torsion Type Number
           6
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.2098200000E+03
   -0.2917000000E+02
    0.1879300000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CH2sp3     Och(sp3)   Ho        
Torsion Type Number
           7
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.2159600000E+03
    0.1973300000E+03
    0.3146000000E+02
   -0.1739200000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CHsp3      Och(sp3)   Ho        
Torsion Type Number
           8
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.0000000000E+00
    0.0000000000E+00
    0.1635600000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Csp3       Och(sp3)   Ho        
Torsion Type Number
           9
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.7253500000E+03
   -0.1637500000E+03
    0.5582000000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
Cwild      Csp3       Occ(sp3)   Cwild     
Cwild      CHsp3      Occ(sp3)   Cwild     
Cwild      CH2sp3     Occ(sp3)   Cwild     
Torsion Type Number
          10
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.5032400000E+03
    0.0000000000E+00
   -0.2516200000E+03
    0.1006470000E+04
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
Occ(sp3)   CH2sp3     CH2sp3     Occ(sp3)  
Occ(sp3)   CH2sp3     CH2sp3     Och(sp3)  
Och(sp3)   CH2sp3     CH2sp3     Och(sp3)  
Torsion Type Number
          11
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.2035580000E+04
   -0.7369000000E+03
    0.5784000000E+02
   -0.2932300000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
Cwild      Cwild      Csp2       O=c(sp2)  
Cwild      Cwild      CHsp2      O=c(sp2)  
Torsion Type Number
          12
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.5288000000E+02
   -0.5205000000E+02
    0.1846000000E+02
    0.3063600000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CH2sp3     Sch(sp3)   Hs        
Torsion Type Number
          13
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.3676000000E+03
   -0.2701800000E+03
    0.5816400000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Cwild      Scc(sp3)   Cwild     
Torsion Type Number
          14
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.1763900000E+04
    0.3980000000E+03
   -0.2181600000E+04
    0.5052500000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      Scs(sp3)   Scs(sp3)   Cwild     
Torsion Type Number
          15
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
   -0.2510600000E+03
    0.4287300000E+03
   -0.1118500000E+03
    0.4412700000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CH2sp3     CHsp3      Swild     
Torsion Type Number
          16
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.0000000000E+00
    0.0000000000E+00
    0.4612900000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
Cwild      CH2sp3     Csp3       Swild     
Torsion Type Number
          17
Torsion Style
          11
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.0000000000E+00
    0.0000000000E+00
    0.0000000000E+00
    0.4000000000E+03
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           1
Atom Names
CH3sp3     CHsp3      Sch(sp3)   Hs        
Torsion Type Number
          18
Torsion Style
           1
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.1340000000E+05
    0.3141592654E+01
Torsion Order
trans          
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
Cwild      CHsp2      CHsp2      Cwild     
Cwild      Csp2       CHsp2      Cwild     
Cwild      Csp2       Csp2       Cwild     
Torsion Type Number
          19
Torsion Style
           1
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.1240000000E+05
    0.0000000000E+00
Torsion Order
cis            
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
Cwild      CHsp2      CHsp2      Cwild     
Cwild      Csp2       CHsp2      Cwild     
Cwild      Csp2       Csp2       Cwild     
Torsion Type Number
          20
Torsion Style
           7
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.1310000000E+03
    0.3141592654E+01
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
CHaro      Caro       CH2sp3     Cwild     
Caro       Caro       CH2sp3     Cwild     
Torsion Type Number
          21
Torsion Style
           7
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Torsion Coefficients
    0.1670000000E+03
    0.5235987631E+01
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
CHaro      Caro       CHsp2      Cwild     
Caro       Caro       CHsp2      Cwild     
Torsion Type Number
          22
Torsion Style
          21
One-Four Nonbond Logical
 T
One-Four Coulombic Scaling
    0.5000000000E+00
Number of Torsion Loops
           2
Torsion Coefficients
    0.1000000000E-04
    0.3141592654E+01
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
Cwild      CHaro      CHaro      Cwild     
Cwild      CHaro      Caro       Cwild     
Cwild      Caro       Caro       Cwild     
Torsion Type Number
          23
Torsion Style
          17
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.6300000000E+03
    0.1562400000E+04
    0.3141592654E+01
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           3
Atom Names
O=c(sp2)   Cco=o(sp2) Och(sp3)   Hoacid    
CH3sp3     CH2sp3     Cco=o(sp2) O=c(sp2)  
CH2sp3     CH2sp3     Cco=o(sp2) O=c(sp2)  
Torsion Type Number
          24
Torsion Style
          17
One-Four Nonbond Logical
 F
Torsion Coefficients
    0.6300000000E+03
    0.1562400000E+04
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
TraPPE-UA 
Number of Atoms with Same Parameters  
           2
Atom Names
CH3sp3     Cco=o(sp2) Och(sp3)   Hoacid    
CH2sp3     Cco=o(sp2) Och(sp3)   Hoacid    
Number of Improper Terms
           0
Number of Angle-Angle Terms
           0
Number of One-Five Types
           2
One-Five Type Number
           1
One-Five Style
           2
One-Five Coefficients 
    0.4000000000E+08
Force Field Name
TraPPE-UA 
Atom Names
Ho         wild       wild       wild       Occ(sp3)  
One-Five Type Number
           2
One-Five Style
           2
One-Five Coefficients 
    0.7500000000E+08
Force Field Name
TraPPE-UA 
Atom Names
Ho         wild       wild       wild       Och(sp3)  
Number of Bond Increments
          20
Bond Increment Type Number
           1
Bond Increment Value
    0.0000000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Csp3      
Bond Increment Type Number
           2
Bond Increment Value
    0.0000000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Csp2      
Bond Increment Type Number
           3
Bond Increment Value
    0.0000000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Caro      
Bond Increment Type Number
           4
Bond Increment Value
    0.0000000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp2       Csp2      
Bond Increment Type Number
           5
Bond Increment Value
    0.0000000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Caro       Caro      
Bond Increment Type Number
           6
Bond Increment Value
    0.4350000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Ho         Och(sp3)  
Bond Increment Type Number
           7
Bond Increment Value
    0.2650000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Och(sp3)  
Bond Increment Type Number
           8
Bond Increment Value
    0.2500000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Occ(sp3)  
Bond Increment Type Number
           9
Bond Increment Value
    0.4300000000E-01
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
CHc=o(sp2) Csp3      
Bond Increment Type Number
          10
Bond Increment Value
    0.4820000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
CHc=o(sp2) O=c(sp2)  
Bond Increment Type Number
          11
Bond Increment Value
    0.4240000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Ccc=o(sp2) O=c(sp2)  
Bond Increment Type Number
          12
Bond Increment Value
   -0.4500000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
O=c(sp2)   Cco=o(sp2)
Bond Increment Type Number
          13
Bond Increment Value
    0.1200000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Cco=o(sp2)
Bond Increment Type Number
          14
Bond Increment Value
   -0.9000000000E-01
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Och(sp3)   Cco=o(sp2)
Bond Increment Type Number
          15
Bond Increment Value
    0.3700000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Hoacid     Och(sp3)  
Bond Increment Type Number
          16
Bond Increment Value
    0.1710000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Sch(sp3)  
Bond Increment Type Number
          17
Bond Increment Value
    0.1500000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Scc(sp3)  
Bond Increment Type Number
          18
Bond Increment Value
    0.1770000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Csp3       Scs(sp3)  
Bond Increment Type Number
          19
Bond Increment Value
    0.2060000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Hs         Sch(sp3)  
Bond Increment Type Number
          20
Bond Increment Value
    0.0000000000E+00
Bond Increment Order
wild      
Force Field Name
TraPPE-UA 
Atom Names
Caro       Scc(aro)  
