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gezelter |
1958 |
begin Options |
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Name "SSDQ" |
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end Options |
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begin BaseAtomTypes |
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//Name mass (amu) |
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SSDQ 18.0153 |
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Cl- 35.4527 |
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Na+ 22.98977 |
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end BaseAtomTypes |
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begin DirectionalAtomTypes |
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//Name I_xx I_yy I_zz (All moments in (amu*Ang^2) |
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SSDQ 1.7696 0.6145 1.1550 |
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end DirectionalAtomTypes |
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begin LennardJonesAtomTypes |
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//Name epsilon sigma |
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//SSDQ 0.152 3.16549 |
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SSDQ 0.152 3.3 |
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Cl- 0.100 4.445 |
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Na+ 0.118 2.579 |
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end LennardJonesAtomTypes |
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begin ChargeAtomTypes |
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Cl- -1.0 |
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Na+ 1.0 |
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end ChargeAtomTypes |
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begin MultipoleAtomTypes |
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// Atoms with both dipole and quadrupole moments: |
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// |
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// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
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// |
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// Dipoles are given in units of Debyes. |
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// |
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// Note that Quadrupoles in OpenMD are *NOT* traceless. |
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// |
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// Quadrupole moments are given in units of 10^-26 esu cm^2 (also known as an |
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// esu centi-barn) |
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//SSDQ dq 0.0 0.0 0.0 2.64 -7.99 -4.27 -5.94 |
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//SSDQ dq 0.0 0.0 0.0 2.95 -7.99 -4.27 -5.94 |
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//SSDQ dq 0.0 0.0 0.0 2.12 -6.82667 -5.40667 -5.97667 |
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//SSDQ dq 0.0 0.0 0.0 2.43 -6.99333 -5.18 -6.03667 |
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//SSDQ dq 0.0 0.0 0.0 2.29 -6.61167 -5.57167 -6.02667 |
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SSDQ dq 0.0 0.0 0.0 2.55 -7.04 -5.1667 -6.0033 |
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end MultipoleAtomTypes |
