[gmx-users] top file for Gold

Keta Jones ketajone at yahoo.com
Sat Mar 20 21:48:00 CET 2004

Dear gromacs users,

I was struggling with my problem for making gold
I have created a pdb file of hydrogenated atoms.i.e


Now I want to create top and rtp files for my system.
So I type  the following command.

x2top -f su.pdb -o au.top -r au.rtp

Using  Gromacs Forcefield. Then the error message is
as follows.

Looking whether force field file ffgmx.rtp exists
Opening library file
Generating bonds from distances...
Opening library file
There are 53 type to mass translations
atom 7
Opening library file
There are 20 name to type translations
Fatal error: No forcefield type for atom Au (1) with 0

So would please someone help how to proceed ?

I also tried with pdb2gmx. but there error message is 
Fatal error: Residue 'Au' not found in residue
topology database.
I realize that I have do something for modifying 
/top/ffgmx.n2t file or something else.But I can not
confirm waht to do . Please help.

Thanks in advance,


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