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

Yongqiang Wang ywang525 at uwo.ca
Thu Jun 22 15:59:37 CEST 2006

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




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060622/a8daad52/attachment.html>

More information about the gromacs.org_gmx-users mailing list