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\begin{table*} |
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\begin{minipage}{\linewidth} |
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\begin{center} |
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\caption{Non-bonded interaction paramters for non-metal |
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particles and metal-non-metal interactions in our |
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simulations.} |
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|
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\begin{tabular}{cccccc} |
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\caption{Non-bonded interaction parameters (including cross |
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interactions with Au atoms) for both force fields used in this |
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work.} |
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\begin{tabular}{lllllll} |
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|
\hline\hline |
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Non-metal atom $I$ & $\sigma_{II}$ & $\epsilon_{II}$ & $q_I$ & |
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$\sigma_{AuI}$ & $\epsilon_{AuI}$ \\ |
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(or pseudo-atom) & \AA & kcal/mol & & \AA & kcal/mol \\ |
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& Site & $\sigma_{ii}$ & $\epsilon_{ii}$ & $q_i$ & |
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$\sigma_{Au-i}$ & $\epsilon_{Au-i}$ \\ |
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& & (\AA) & (kcal/mol) & ($e$) & (\AA) & (kcal/mol) \\ |
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|
\hline |
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CH3 & 3.75 & 0.1947 & - & 3.54 & 0.2146 \\ |
| 433 |
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CH2 & 3.95 & 0.0914 & - & 3.54 & 0.1749 \\ |
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CHar & 3.695 & 0.1003 & - & 3.4625 & 0.1680 \\ |
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CRar & 3.88 & 0.04173 & - & 3.555 & 0.1604 \\ |
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S & 4.45 & 0.25 & - & 2.40 & 8.465 \\ |
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CT3 & 3.50 & 0.066 & -0.18 & 3.365 & 0.1373 \\ |
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CT2 & 3.50 & 0.066 & -0.12 & 3.365 & 0.1373 \\ |
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CTT & 3.50 & 0.066 & -0.065 & 3.365 & 0.1373 \\ |
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HC & 2.50 & 0.030 & 0.06 & 2.865 & 0.09256 \\ |
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CA & 3.55 & 0.070 & -0.115 & 3.173 & 0.0640 \\ |
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HA & 2.42 & 0.030 & 0.115 & 2.746 & 0.0414 \\ |
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United Atom (UA) |
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&CH3 & 3.75 & 0.1947 & - & 3.54 & 0.2146 \\ |
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> |
&CH2 & 3.95 & 0.0914 & - & 3.54 & 0.1749 \\ |
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> |
&CHar & 3.695 & 0.1003 & - & 3.4625 & 0.1680 \\ |
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&CRar & 3.88 & 0.04173 & - & 3.555 & 0.1604 \\ |
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\hline |
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All Atom (AA) |
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&CT3 & 3.50 & 0.066 & -0.18 & 3.365 & 0.1373 \\ |
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&CT2 & 3.50 & 0.066 & -0.12 & 3.365 & 0.1373 \\ |
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&CTT & 3.50 & 0.066 & -0.065 & 3.365 & 0.1373 \\ |
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&HC & 2.50 & 0.030 & 0.06 & 2.865 & 0.09256 \\ |
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> |
&CA & 3.55 & 0.070 & -0.115 & 3.173 & 0.0640 \\ |
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&HA & 2.42 & 0.030 & 0.115 & 2.746 & 0.0414 \\ |
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\hline |
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Both UA and AA & S & 4.45 & 0.25 & - & 2.40 & 8.465 \\ |
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\hline\hline |
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\end{tabular} |
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\label{MnM} |
