3 |
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! and TorsionTypes. |
4 |
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5 |
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#AtomTypes |
6 |
< |
!Atom isDipole isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol) |
6 |
> |
!Atom isDipole isSSD mass LJ epsilon ( kcal/mol) LJ sigma (Angstroms) Dipole Moment (Debye) w0 v0 (kcal/mol) v0p (kcal/mol) rl (Angstroms) ru (Angstroms) rlp (Angstroms) rup (Angstroms) |
7 |
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8 |
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CH4 0 0 16.05 0.279 3.73 |
9 |
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CH3 0 0 15.04 0.185 3.75 |
10 |
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CH2 0 0 14.03 0.0866 3.95 |
11 |
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CH 0 0 13.02 0.0189 4.68 |
12 |
< |
SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 |
12 |
> |
SSD 1 1 18.03 0.152 3.051 2.35 0.07715 3.7284 3.7284 2.75 3.35 2.75 4.0 |
13 |
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HEAD 1 0 196 0.185 5.75 20.6 |
14 |
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TB1 0 0 57.375 0.0866 4.0 |
15 |
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TE1 0 0 65.0 0.185 4.0 |
19 |
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TE3 0 0 65.0 0.185 8.0 |
20 |
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21 |
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#BondTypes |
22 |
< |
!Atom1 Atom2 type distance |
22 |
> |
!Atom1 Atom2 type distance k0 (kcal/mol) |
23 |
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|
24 |
< |
HEAD CH3 fixed 2.75 |
25 |
< |
HEAD CH2 fixed 2.75 |
26 |
< |
HEAD CH fixed 2.75 |
27 |
< |
HEAD TB1 fixed 2.76 |
28 |
< |
HEAD TB2 fixed 3.20 |
29 |
< |
HEAD TB3 fixed 3.63 |
30 |
< |
CH3 CH3 fixed 1.54 |
31 |
< |
CH3 CH2 fixed 1.54 |
32 |
< |
CH3 CH fixed 1.54 |
33 |
< |
CH2 CH2 fixed 1.54 |
34 |
< |
CH2 CH fixed 1.54 |
35 |
< |
CH CH fixed 1.54 |
36 |
< |
TB1 TB1 fixed 1.56 |
37 |
< |
TB2 TB2 fixed 2.34 |
38 |
< |
TB3 TB3 fixed 3.12 |
39 |
< |
TB1 TE1 fixed 1.56 |
40 |
< |
TB2 TE2 fixed 2.34 |
41 |
< |
TB3 TE3 fixed 3.12 |
24 |
> |
HEAD CH3 fixed 2.75 260 |
25 |
> |
HEAD CH2 fixed 2.75 260 |
26 |
> |
HEAD CH fixed 2.75 260 |
27 |
> |
HEAD TB1 fixed 2.76 260 |
28 |
> |
HEAD TB2 fixed 3.20 260 |
29 |
> |
HEAD TB3 fixed 3.63 260 |
30 |
> |
CH3 CH3 fixed 1.526 260 |
31 |
> |
CH3 CH2 fixed 1.526 260 |
32 |
> |
CH3 CH fixed 1.526 260 |
33 |
> |
CH2 CH2 fixed 1.526 260 |
34 |
> |
CH2 CH fixed 1.526 260 |
35 |
> |
CH CH fixed 1.526 260 |
36 |
> |
TB1 TB1 fixed 1.526 260 |
37 |
> |
TB2 TB2 fixed 2.34 260 |
38 |
> |
TB3 TB3 fixed 3.12 260 |
39 |
> |
TB1 TE1 fixed 1.526 260 |
40 |
> |
TB2 TE2 fixed 2.34 260 |
41 |
> |
TB3 TE3 fixed 3.12 260 |
42 |
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43 |
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44 |
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