|
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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