[gmx-users] request for help to prepare a 111 gold surface

jagannath mondal jmondal2004 at yahoo.co.in
Wed Jun 6 19:39:17 CEST 2007

   I am trying to start a simulation involving
self-assembly of protein on Au (111) surface where 111
 designates the miller indices of the plane.

I know how to construct a FCC lattice and the
coordinates of a system using Fortran code. But I have
no clue of how to get the coordinates of (111) plane
of FCC lattice (possibly by modifying the Fortran code
for FCC lattice construction).  

When I searched similar kind of work on gromacs user
archive I found plenty of discussions regarding the
simulation of this kind .  However,Though It may be
trivial for most simulation-people,  I did not get any
idea (mainly technical details) of how to get the
coordinates  of a  (111) surface. 

Any help in this respect (regarding algorithm of
constructing 111 surface or corresponding  Fortran
code  ) will be greatly appreciated.
Also, let me know whether there is any option in
gromacs or any other programme  to generate the 111

Thanks in advance,
  Jagannath Mondal

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