[gmx-users] Fatal error: Atom Au in residue SUF 1 not found in rtp entry with 1 atoms while sorting atoms.

[Mark Abraham]

> I want to do simulation with a model: some molecules  on Au(111) surface.
> For convenient I construct 3 residues called " SHL, Auf, AuB", which mean
> molecular, the surface gold atom, the deeper layer gold atoms. So I apend
> the following lines to ffgmx.rtp file:

<snip>

> And add Au atom to ffgmx.atp file by the line:
>
>    Au  196.96654;           gold

<snip>

> Fatal error: Atom Au in residue SUF 1 not found in rtp entry with 1 atoms
> while sorting atoms

See manual section 5.2.1 - the .atp file needs atom types, not element
numbers. As you can see in this file, there is an entry for (for example)
every carbon atom type, not just one carbon element.

Mark