Sophie: towhee-examples-7.0.4-2.fc18 noarch

towhee-examples-7.0.4-2.fc18.noarch.rpm

towhee_ff Version
          14
Number of Nonbonded Types
          10
Potential Type
Lennard-Jones                 
Classical Mixrule
Lorentz-Berthelot             
Atom Type Number
           1
Nonbond Coefficients
    0.4454493652E+01
    0.1559971331E+03
    0.4454493652E+01
    0.1559971331E+03
Mass
    0.2808550000E+02
Element
Si
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
           2
Nonbond Coefficients
    0.3260689407E+01
    0.8006171035E+02
    0.3260689407E+01
    0.8006171035E+02
Mass
    0.1599940000E+02
Element
 O
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
           3
Nonbond Coefficients
    0.3207235442E+01
    0.4544046690E+02
    0.3207235442E+01
    0.4544046690E+02
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
           4
Nonbond Coefficients
    0.2369790780E+01
    0.2113506787E+02
    0.2369790780E+01
    0.2113506787E+02
Mass
    0.1008000000E+01
Element
 H
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
           5
Nonbond Coefficients
    0.3634867890E+01
    0.2516077657E+02
    0.3634867890E+01
    0.2516077657E+02
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
           6
Nonbond Coefficients
    0.3634867890E+01
    0.2516077657E+02
    0.3634867890E+01
    0.2516077657E+02
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
           7
Nonbond Coefficients
    0.2850875898E+01
    0.8006184352E+02
    0.2850875898E+01
    0.8006184352E+02
Mass
    0.1599940000E+02
Element
 O
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
           8
Nonbond Coefficients
    0.3331963586E+01
    0.7095326381E+02
    0.3331963586E+01
    0.7095326381E+02
Mass
    0.1201100000E+02
Element
 C
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
           9
Nonbond Coefficients
    0.2708331723E+01
    0.8006185649E+02
    0.2708331723E+01
    0.8006185649E+02
Mass
    0.1599940000E+02
Element
 O
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Atom Type Number
          10
Nonbond Coefficients
    0.2850875898E+01
    0.8006184352E+02
    0.2850875898E+01
    0.8006184352E+02
Mass
    0.1599940000E+02
Element
 O
Bond Pattern
null 
Base Charge 
    0.0000000000E+00
Polarizability
    0.1000000000E+01
Force Field Name
none      
Atom Names
no name   
no name   
no name   
no name   
Number of Bonded Terms
          14
Bond Type Number
           1
Bond Style
           2
Bond Coefficients
    0.1630000000E+01
    0.2465761340E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
           2
Bond Style
           2
Bond Coefficients
    0.1878000000E+01
    0.1167462512E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
           3
Bond Style
           2
Bond Coefficients
    0.1090000000E+01
    0.1710936440E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
           4
Bond Style
           2
Bond Coefficients
    0.1529000000E+01
    0.1348620488E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
           5
Bond Style
           2
Bond Coefficients
    0.1370000000E+01
    0.2264474700E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
           6
Bond Style
           2
Bond Coefficients
    0.1383000000E+01
    0.2214153040E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
           7
Bond Style
           2
Bond Coefficients
    0.1080000000E+01
    0.1861901420E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
           8
Bond Style
           2
Bond Coefficients
    0.1485000000E+01
    0.2314796360E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
           9
Bond Style
           2
Bond Coefficients
    0.1400000000E+01
    0.1836740590E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
          10
Bond Style
           2
Bond Coefficients
    0.1319000000E+01
    0.1761258100E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
          11
Bond Style
           2
Bond Coefficients
    0.1193000000E+01
    0.3220586240E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
          12
Bond Style
           2
Bond Coefficients
    0.1460000000E+01
    0.1942416076E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
          13
Bond Style
           2
Bond Coefficients
    0.1380000000E+01
    0.1836740590E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Bond Type Number
          14
Bond Style
           2
Bond Coefficients
    0.1407000000E+01
    0.1962544740E+06
Vibration Order
wild      
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Number of Angle Terms
          22
Angle Type Number
           1
Angle Style
           1
Angle Coefficients
    0.1094700000E+03
    0.6390850820E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
           2
Angle Style
           1
Angle Coefficients
    0.1200000000E+03
    0.1559971460E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
           3
Angle Style
           1
Angle Coefficients
    0.1078000000E+03
    0.1660614780E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
           4
Angle Style
           1
Angle Coefficients
    0.1107000000E+03
    0.1887062250E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
           5
Angle Style
           1
Angle Coefficients
    0.1094700000E+03
    0.2264474700E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
           6
Angle Style
           1
Angle Coefficients
    0.1094700000E+03
    0.2516083000E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
           7
Angle Style
           1
Angle Coefficients
    0.1200000000E+03
    0.2767691300E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
           8
Angle Style
           1
Angle Coefficients
    0.1094700000E+03
    0.2792852130E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
           9
Angle Style
           1
Angle Coefficients
    0.1100000000E+03
    0.2868334620E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          10
Angle Style
           1
Angle Coefficients
    0.1127000000E+03
    0.2936268861E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          11
Angle Style
           1
Angle Coefficients
    0.1100000000E+03
    0.3019299600E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          12
Angle Style
           1
Angle Coefficients
    0.1080000000E+03
    0.3069621260E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          13
Angle Style
           1
Angle Coefficients
    0.1490000000E+03
    0.3774124500E+04
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          14
Angle Style
           1
Angle Coefficients
    0.1170000000E+03
    0.3522516200E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          15
Angle Style
           1
Angle Coefficients
    0.1180000000E+03
    0.3522516200E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          16
Angle Style
           1
Angle Coefficients
    0.1200000000E+03
    0.3522516200E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          17
Angle Style
           1
Angle Coefficients
    0.1210000000E+03
    0.3522516200E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          18
Angle Style
           1
Angle Coefficients
    0.1130000000E+03
    0.3975411140E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          19
Angle Style
           1
Angle Coefficients
    0.1160000000E+03
    0.4025732800E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          20
Angle Style
           1
Angle Coefficients
    0.1225000000E+03
    0.4076054460E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          21
Angle Style
           1
Angle Coefficients
    0.1054700000E+03
    0.4277341100E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Angle Type Number
          22
Angle Style
           1
Angle Coefficients
    0.1211000000E+03
    0.4327662760E+05
Angle Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Number of Torsion Terms
          15
Torsion Type Number
           1
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.4528949400E+02
    0.3000000000E+01
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
           2
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.7548249000E+02
    0.3000000000E+01
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
           3
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1358684820E+03
    0.3000000000E+01
   -0.3141592654E+01
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
           4
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1358684820E+03
    0.3000000000E+01
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
           5
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.2516083000E+03
    0.2000000000E+01
   -0.3141592654E+01
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
           6
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.2767691300E+03
    0.1000000000E+01
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
           7
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.4025732800E+03
    0.2000000000E+01
   -0.3141592654E+01
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
           8
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.7045032400E+03
    0.2000000000E+01
   -0.3141592654E+01
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
           9
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1258041500E+04
    0.2000000000E+01
   -0.3141592654E+01
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
          10
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1409006480E+04
    0.2000000000E+01
   -0.3141592654E+01
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
          11
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1509649800E+04
    0.2000000000E+01
   -0.3141592654E+01
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
          12
Torsion Style
           3
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1559971460E+04
    0.2000000000E+01
   -0.3141592654E+01
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
          13
Torsion Style
           4
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1409006480E+04
    0.2000000000E+01
   -0.3141592654E+01
    0.7548249000E+04
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
          14
Torsion Style
           4
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1559971460E+04
    0.2000000000E+01
   -0.3141592654E+01
    0.7548249000E+04
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Torsion Type Number
          15
Torsion Style
           4
One-Four Nonbond Logical
 F
Number of Torsion Loops
           1
Torsion Coefficients
    0.1559971460E+04
    0.2000000000E+01
   -0.3141592654E+01
    0.7045032400E+05
    0.0000000000E+00
Torsion Order
wild           
Force Field Name
init-error
Number of Atoms with Same Parameters  
           0
Atom Names
Number of Improper Terms
           7
Improper Type Number
           1
Improper Form
           2
Improper Style
           1
Improper Coefficients
    0.5032166000E+05
    0.0000000000E+00
Force Field Name