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

[Yongqiang Wang]

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. 

 

 

Thank you so much

 

Apollo

 

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