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 |