149 |
|
// sigma epsilon |
150 |
|
Au CH3 LennardJones 3.54 0.2146 |
151 |
|
Au CH2 LennardJones 3.54 0.1749 |
152 |
+ |
//Au SH LennardJones 4.45 9.180 |
153 |
|
Au S LennardJones 4.45 9.180 |
154 |
|
|
155 |
|
//Shifted Morse |
429 |
|
//From Lubna et al.JPCB 109, 24100 (2005) |
430 |
|
CH3 CH2 CH2 SH Trappe 0.10507 -0.10342 0.036680 0.60874 |
431 |
|
CH2 CH2 CH2 SH Trappe 0.10507 -0.10342 0.036680 0.60874 |
432 |
+ |
// Thiol attached to a metal surface. |
433 |
+ |
CH3 CH2 CH2 S Trappe 0.10507 -0.10342 0.036680 0.60874 |
434 |
+ |
CH2 CH2 CH2 S Trappe 0.10507 -0.10342 0.036680 0.60874 |
435 |
|
CH3 CH2 S CH2 Trappe 0.0 0.73041 -0.53685 1.1557 |
436 |
|
CH2 CH2 S CH2 Trappe 0.0 0.73041 -0.53685 1.1557 |
437 |
|
CH CH2 S CH2 Trappe 0.0 0.73041 -0.53685 1.1557 |