[gmx-users] Is it possible to use a force filed for Au?

Justin Lemkul jalemkul at vt.edu
Tue Feb 19 22:58:58 CET 2013

On 2/19/13 4:57 PM, Ali Alizadeh wrote:
> Dear All users
> There are  a wall(a gold crystal with 111 orientation) and a bulk of
> fluid(alkane) in my simulation box,
> My problem is, Is it possible to use a force filed for Au? Beside, Can
> I use two force field at the same time?

You need a self-consistent force field that adequately describes all of the 
elements of your system.  Mixing and matching, even if syntactically possible 
through topology manipulation, leads to junk that no one should believe.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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