[gmx-users] Question about gold-S simulation

[hyunjink at andrew.cmu.edu]

Hi,

I saw Fatemeh's and others' posts regarding gold and S FF parameters.
I have a few questions regarding this:

1. The vdW parameters for Au changed according to interaction atoms such
as C, H, N, S, etc.
However, I wonder, if the system includes both S and N, which interact
with Au, then which parameter should I use for Au, one for Au-N or one for
Au-S.


2. Can you send me papers you obtained the FF parameters for Au?


3. The charge of Au is zero?

Thanks in advance.

Hyunjin.