[gmx-users] how to add an element in Gromacs

[Mark Abraham]

Yongqiang Wang wrote:
> Dear guys,
> 
>  
> 
> I am a new user of Gromacs. I am trying to do simulations of an organic 
> molecular (say CH3CH2SH) absorption on the Gold Au111 surface.
> 
>  
> 
> There is no data about gold information so I must add atomtype Au and 
> add some relative force fields ( Au-Au, Au-S, Au-S-C, Au-S-C-C). How 
> should I do  for this?
> 
>  
> 
> Which files should I changed or which files should I add to include in 
> .atp, .itp or .rtp files.

Please read chapters 4 and 5 of the manual, then work out how you are 
going to generate the nessary Au parameters. Preferably, copy someone 
else's work here - so read the literature. By now, which files you need 
to change should be clear.

Mark