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test.ffld
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executable file
·105 lines (94 loc) · 7.53 KB
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================================================================================
ATOMTYPES and PARAMETERS for molecule:
================================================================================
Total charge of the system = 0.0000
Formal charge of the system = 0.0000
Charges
atom formal fractional formal
1 0 0.000
2 0 0.000
3 0 0.000
4 0 0.000
5 0 0.000
6 0 0.000
7 0 0.000
8 0 0.000
9 0 0.000
10 0 0.000
11 0 0.000
BCI's index type type bci assignement info
C1 H2 0 135 140 0.0600 exact type CT-HC
C1 H3 0 135 140 0.0600 exact type CT-HC
C1 H4 0 135 140 0.0600 exact type CT-HC
C1 C5 0 135 135 0.0000 exact type CT-CT
C5 H6 0 135 140 0.0600 exact type CT-HC
C5 H7 0 135 140 0.0600 exact type CT-HC
C5 C8 0 135 135 0.0000 exact type CT-CT
C8 H9 0 135 140 0.0600 exact type CT-HC
C8 H10 0 135 140 0.0600 exact type CT-HC
C8 H11 0 135 140 0.0600 exact type CT-HC
OPLSAA FORCE FIELD TYPE ASSIGNED
-------------------------------------------------------------------------------
atom type vdw symbol charge sigma epsilon quality comment
-------------------------------------------------------------------------------
C1 135 C1 CT -0.1800 3.5000 0.0660 high C: alkanes
H2 140 H1 HC 0.0600 2.5000 0.0300 high H: alkanes
H3 140 H1 HC 0.0600 2.5000 0.0300 high H: alkanes
H4 140 H1 HC 0.0600 2.5000 0.0300 high H: alkanes
C5 135 C1 CT -0.1200 3.5000 0.0660 high C: alkanes
H6 140 H1 HC 0.0600 2.5000 0.0300 high H: alkanes
H7 140 H1 HC 0.0600 2.5000 0.0300 high H: alkanes
C8 135 C1 CT -0.1800 3.5000 0.0660 high C: alkanes
H9 140 H1 HC 0.0600 2.5000 0.0300 high H: alkanes
H10 140 H1 HC 0.0600 2.5000 0.0300 high H: alkanes
H11 140 H1 HC 0.0600 2.5000 0.0300 high H: alkanes
------------------------------------------------------------------------------
Stretch k r0 quality bt comment
C1 H2 340.00000 1.09000 high 0 => 0 CT-HC ==> HC-CT
C1 H3 340.00000 1.09000 high 0 => 0 CT-HC ==> HC-CT
C1 H4 340.00000 1.09000 high 0 => 0 CT-HC ==> HC-CT
C1 C5 268.00000 1.52900 high 0 => 0 CT-CT ==> CT-CT
C5 H6 340.00000 1.09000 high 0 => 0 CT-HC ==> HC-CT
C5 H7 340.00000 1.09000 high 0 => 0 CT-HC ==> HC-CT
C5 C8 268.00000 1.52900 high 0 => 0 CT-CT ==> CT-CT
C8 H9 340.00000 1.09000 high 0 => 0 CT-HC ==> HC-CT
C8 H10 340.00000 1.09000 high 0 => 0 CT-HC ==> HC-CT
C8 H11 340.00000 1.09000 high 0 => 0 CT-HC ==> HC-CT
Bending k theta0 quality at comment
H2 C1 H3 33.00000 107.80000 high 0 HC-CT-HC ==> HC-CT-HC
H2 C1 H4 33.00000 107.80000 high 0 HC-CT-HC ==> HC-CT-HC
H2 C1 C5 37.50000 110.70000 high 0 HC-CT-CT ==> HC-CT-CT
H3 C1 H4 33.00000 107.80000 high 0 HC-CT-HC ==> HC-CT-HC
H3 C1 C5 37.50000 110.70000 high 0 HC-CT-CT ==> HC-CT-CT
H4 C1 C5 37.50000 110.70000 high 0 HC-CT-CT ==> HC-CT-CT
C1 C5 H6 37.50000 110.70000 high 0 CT-CT-HC ==> HC-CT-CT
C1 C5 H7 37.50000 110.70000 high 0 CT-CT-HC ==> HC-CT-CT
C1 C5 C8 58.35000 112.70000 high 0 CT-CT-CT ==> CT-CT-CT
H6 C5 H7 33.00000 107.80000 high 0 HC-CT-HC ==> HC-CT-HC
H6 C5 C8 37.50000 110.70000 high 0 HC-CT-CT ==> HC-CT-CT
H7 C5 C8 37.50000 110.70000 high 0 HC-CT-CT ==> HC-CT-CT
C5 C8 H9 37.50000 110.70000 high 0 CT-CT-HC ==> HC-CT-CT
C5 C8 H10 37.50000 110.70000 high 0 CT-CT-HC ==> HC-CT-CT
C5 C8 H11 37.50000 110.70000 high 0 CT-CT-HC ==> HC-CT-CT
H9 C8 H10 33.00000 107.80000 high 0 HC-CT-HC ==> HC-CT-HC
H9 C8 H11 33.00000 107.80000 high 0 HC-CT-HC ==> HC-CT-HC
H10 C8 H11 33.00000 107.80000 high 0 HC-CT-HC ==> HC-CT-HC
proper Torsion V1 V2 V3 V4 quality tt comment
H2 C1 C5 H6 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H2 C1 C5 H7 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H2 C1 C5 C8 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-CT ==> HC-CT-CT-CT
H3 C1 C5 H6 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H3 C1 C5 H7 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H3 C1 C5 C8 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-CT ==> HC-CT-CT-CT
H4 C1 C5 H6 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H4 C1 C5 H7 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H4 C1 C5 C8 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-CT ==> HC-CT-CT-CT
C1 C5 C8 H9 0.000 0.000 0.300 0.000 high 0 CT-CT-CT-HC ==> HC-CT-CT-CT
C1 C5 C8 H10 0.000 0.000 0.300 0.000 high 0 CT-CT-CT-HC ==> HC-CT-CT-CT
C1 C5 C8 H11 0.000 0.000 0.300 0.000 high 0 CT-CT-CT-HC ==> HC-CT-CT-CT
H6 C5 C8 H9 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H6 C5 C8 H10 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H6 C5 C8 H11 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H7 C5 C8 H9 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H7 C5 C8 H10 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC
H7 C5 C8 H11 0.000 0.000 0.300 0.000 high 0 HC-CT-CT-HC ==> HC-CT-CT-HC