[gmx-users] how to add an element in Gromacs
Mark.Abraham at anu.edu.au
Thu Jun 22 16:45:12 CEST 2006
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.
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