| 1 |
gezelter |
1958 |
begin Options |
| 2 |
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Name "SSDQ" |
| 3 |
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end Options |
| 4 |
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| 5 |
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begin BaseAtomTypes |
| 6 |
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//Name mass (amu) |
| 7 |
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SSDQ 18.0153 |
| 8 |
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Cl- 35.4527 |
| 9 |
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Na+ 22.98977 |
| 10 |
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end BaseAtomTypes |
| 11 |
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| 12 |
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begin DirectionalAtomTypes |
| 13 |
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//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
| 14 |
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SSDQ 1.7696 0.6145 1.1550 |
| 15 |
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end DirectionalAtomTypes |
| 16 |
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| 17 |
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begin LennardJonesAtomTypes |
| 18 |
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//Name epsilon sigma |
| 19 |
gezelter |
1962 |
SSDQ 0.152 3.16549 |
| 20 |
gezelter |
1958 |
Cl- 0.100 4.445 |
| 21 |
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Na+ 0.118 2.579 |
| 22 |
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end LennardJonesAtomTypes |
| 23 |
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| 24 |
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begin ChargeAtomTypes |
| 25 |
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Cl- -1.0 |
| 26 |
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Na+ 1.0 |
| 27 |
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end ChargeAtomTypes |
| 28 |
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| 29 |
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begin MultipoleAtomTypes |
| 30 |
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// Atoms with both dipole and quadrupole moments: |
| 31 |
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// |
| 32 |
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// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
| 33 |
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// |
| 34 |
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// Dipoles are given in units of Debyes. |
| 35 |
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// |
| 36 |
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// Note that Quadrupoles in OpenMD are *NOT* traceless. |
| 37 |
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// |
| 38 |
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// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
| 39 |
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// esu centi-barn) |
| 40 |
gezelter |
1962 |
//SSDQ dq 0.0 0.0 0.0 2.64 -7.99 -4.27 -5.94 |
| 41 |
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SSDQ dq 0.0 0.0 0.0 2.64 -3.995 -2.135 -2.97 |
| 42 |
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//SSDQ dq 0.0 0.0 0.0 2.35 -7.11 -3.8 -5.2866 |
| 43 |
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//SSDQ dq 0.0 0.0 0.0 2.35 0.0 2.71408703 1.05339812 |
| 44 |
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//SSDQ dq 0.0 0.0 0.0 2.35 0.0 1.35704351 0.52669906 |
| 45 |
gezelter |
1958 |
//SSDQ dq 0.0 0.0 0.0 2.95 -7.99 -4.27 -5.94 |
| 46 |
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//SSDQ dq 0.0 0.0 0.0 2.12 -6.82667 -5.40667 -5.97667 |
| 47 |
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//SSDQ dq 0.0 0.0 0.0 2.43 -6.99333 -5.18 -6.03667 |
| 48 |
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//SSDQ dq 0.0 0.0 0.0 2.29 -6.61167 -5.57167 -6.02667 |
| 49 |
gezelter |
1959 |
//SSDQ dq 0.0 0.0 0.0 2.55 -7.04 -5.1667 -6.0033 |
| 50 |
gezelter |
1958 |
end MultipoleAtomTypes |
